5-chloro-1-methyl-3-phenyl-1H-pyrazole-4-carbaldehyde 5-氯-1-甲基-3-苯基-1H-吡唑-4-甲醛

CAS 883-38-5 MFCD00244899

化学结构图

883-38-5
SMILES: Cn1nc(-c2ccccc2)c(C=O)c1Cl

化学属性

Mol. FormulaC11H9ClN2O
Mol. Weight221
Melting Point62-64°

别名和识别编码

Chemical Name5-chloro-1-methyl-3-phenyl-1H-pyrazole-4-carbaldehyde
CAS Number883-38-5
Alfabeta NameCHLOROMETHYLPHENYLPYRAZOLECARBALDEHYDE H51314---------
MDL NumberMFCD00244899
Synonym 5-Chloro-1-methyl-3-phenyl-1H-pyrazole-4-carbaldehyde
Chemical Name Translation5-氯-1-甲基-3-苯基-1H-吡唑-4-甲醛
LabNetwork Molecule IDLN00147204
PubChem Substance ID2763644
InChIInChI=1S/C11H9ClN2O/c1-14-11(12)9(7-15)10(13-14)8-5-3-2-4-6-8/h2-7H,1H3
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分类

  • {uni_hamburg} no charge; nitrogen heterocycle; carbocycle; aromatic; 5ring; 6ring; aldehyde; 1fragment
  • {KO} Aldehydes
  • {KO} ReacChlorides

相关文献及参考

  • Short: III/35D3 Title: Nuclear Magnetic Resonance (NMR) Data: Chemical Shifts for Carbon-13, Part 3: Heterocycles Author: Gupta, R.R.; Jain, M.; Lechner, M.D.; Mikhova, B.M. Editor: Gupta, R.R.; Lechner, M.D. Source: Landolt-Börnstein, New Series Volume: III/35D3 Year: 2007 Keyword: C-13; NMR; carbon-13; chemical shifts; coupling constants; heterocycles; nuclear magnetic resonance ISBN: 978-3-540-29731-4 ISBN: 3-540-29731-6 Internet Resource: DOI: 10.1007/978-3-540-47067-0 RefComment: VIII, 342 p., 1 illus., Hardcover RefComment: Written for Science and engineers in the fields of physics, chemistry and physical chemistry who inted to use NMR to study the structure and the binding of molecules Abstract: Nuclear Magnetic Resonance (NMR) is based on the fact that certain nuclei exhibit a magnetic moment, orient by a magnetic field, and absorb characteristic frequencies in the radiofrequency part of the spectrum. NMR is now a leading technique and a powerful tool for the investigation of the structure and interaction of molecules. The present Landolt-Börnstein volume III/35 Nuclear Magnetic Resonance (NMR) Data is therefore of major interest to all scientists and engineers who use NMR to study the structure and the binding of molecules. Volume III/35 "NMR-Data" is divided into several subvolumes and parts. Subvolume III/35A contains the nuclei B-11 and P-31, subvolume III/35B contains the nuclei F-19 and N-15, subvolume III/35C contains the nucleus H-1, subvolume III/35D contains the nucleus C-13, subvolume III/35E contains the nucleus O-17, and subvolume III/35G contains the nucleus Se-77. More nuclei are planned for future volumes.

安全信息

Warnings IRRITANT

药物吸收、分布、代谢与排泄(ADME)

Lipinski's Rule of 3
Y
Lipinski's Rule of 5
Y
H-bond Acceptors
2
Rotatable Bonds
2
H-bond Donors
0
LogP
2

系列性分类


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