2-chloro-4-pyrazol-1-ylbenzonitrile;(2-chloro-4-pyrazol-1-ylphenyl)methanamine

C20H16Cl2N6 — CID 159825892

IUPAC2-chloro-4-pyrazol-1-ylbenzonitrile;(2-chloro-4-pyrazol-1-ylphenyl)methanamine
SMILESN#Cc1ccc(-n2cccn2)cc1Cl.NCc1ccc(-n2cccn2)cc1Cl
InChIInChI=1S/C10H10ClN3.C10H6ClN3/c2*11-10-6-9(3-2-8(10)7-12)14-5-1-4-13-14/h1-6H,7,12H2;1-6H
InChIKeyNMVCZSHLMUDMKF-UHFFFAOYSA-N
MW411.30 g/mol
LogP4.38
Rot. Bonds3

About 2-chloro-4-pyrazol-1-ylbenzonitrile;(2-chloro-4-pyrazol-1-ylphenyl)methanamine

2-chloro-4-pyrazol-1-ylbenzonitrile;(2-chloro-4-pyrazol-1-ylphenyl)methanamine (PubChem CID 159825892) has the molecular formula C20H16Cl2N6 and a molecular weight of 411.30 g/mol. Its IUPAC name is 2-chloro-4-pyrazol-1-ylbenzonitrile;(2-chloro-4-pyrazol-1-ylphenyl)methanamine.

Molecular Properties

Compound Name2-chloro-4-pyrazol-1-ylbenzonitrile;(2-chloro-4-pyrazol-1-ylphenyl)methanamine
PubChem CID159825892
Molecular FormulaC20H16Cl2N6
Molecular Weight411.30 g/mol
Exact Mass410.08
IUPAC Name2-chloro-4-pyrazol-1-ylbenzonitrile;(2-chloro-4-pyrazol-1-ylphenyl)methanamine
SMILESN#Cc1ccc(-n2cccn2)cc1Cl.NCc1ccc(-n2cccn2)cc1Cl
InChIInChI=1S/C10H10ClN3.C10H6ClN3/c2*11-10-6-9(3-2-8(10)7-12)14-5-1-4-13-14/h1-6H,7,12H2;1-6H
InChIKeyNMVCZSHLMUDMKF-UHFFFAOYSA-N
XLogP4.38
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.30
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-chloro-4-ethylphenyl)pyrazole
CID 70883363
1-(3,4-dichlorophenyl)pyrazole
CID 20572459
2-pyrazol-1-ylbenzonitrile;(2-pyrazol-1-ylphenyl)methanamine
CID 159745390
4-[4-(2-aminophenyl)pyrazol-1-yl]-2-chlorobenzonitrile
CID 63338039
5-(aminomethyl)-2,4-dichlorobenzonitrile
CID 171012671
2-(2-methoxy-4-pyrazol-1-ylphenyl)acetonitrile
CID 59343517
[2-chloro-4-(2-methylimidazol-1-yl)phenyl]methanamine
CID 62945208
(3-pyrazol-1-ylphenyl)methanamine;hydrochloride
CID 52988138
N-(5-chloro-2-cyanophenyl)-N-methyl-4-pyrazol-1-ylpyridine-2-carboxamide
CID 71916486
2-chloro-4-(2-pyrazol-1-ylethylamino)benzonitrile
CID 61491902
2-chloro-4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]benzonitrile
CID 71978279
4-[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-2-chlorobenzonitrile
CID 63235803

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-pyrazol-1-ylbenzonitrile;(2-chloro-4-pyrazol-1-ylphenyl)methanamine?
The IUPAC name of 2-chloro-4-pyrazol-1-ylbenzonitrile;(2-chloro-4-pyrazol-1-ylphenyl)methanamine (CID 159825892) is 2-chloro-4-pyrazol-1-ylbenzonitrile;(2-chloro-4-pyrazol-1-ylphenyl)methanamine.
What is the SMILES notation for 2-chloro-4-pyrazol-1-ylbenzonitrile;(2-chloro-4-pyrazol-1-ylphenyl)methanamine?
The canonical SMILES for 2-chloro-4-pyrazol-1-ylbenzonitrile;(2-chloro-4-pyrazol-1-ylphenyl)methanamine is N#Cc1ccc(-n2cccn2)cc1Cl.NCc1ccc(-n2cccn2)cc1Cl.
What is the InChIKey of 2-chloro-4-pyrazol-1-ylbenzonitrile;(2-chloro-4-pyrazol-1-ylphenyl)methanamine?
The InChIKey is NMVCZSHLMUDMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3.C10H6ClN3/c2*11-10-6-9(3-2-8(10)7-12)14-5-1-4-13-14/h1-6H,7,12H2;1-6H.
What are the key properties of 2-chloro-4-pyrazol-1-ylbenzonitrile;(2-chloro-4-pyrazol-1-ylphenyl)methanamine?
2-chloro-4-pyrazol-1-ylbenzonitrile;(2-chloro-4-pyrazol-1-ylphenyl)methanamine has a molecular weight of 411.30 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-pyrazol-1-ylbenzonitrile;(2-chloro-4-pyrazol-1-ylphenyl)methanamine is sourced from PubChem (CID 159825892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).