1,5-bis(4-chlorophenyl)pyrazole-3-carbonitrile

C16H9Cl2N3 — CID 94962068

IUPAC1,5-bis(4-chlorophenyl)pyrazole-3-carbonitrile
SMILESN#Cc1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C16H9Cl2N3/c17-12-3-1-11(2-4-12)16-9-14(10-19)20-21(16)15-7-5-13(18)6-8-15/h1-9H
InChIKeyAJINDNUMHCOKPT-UHFFFAOYSA-N
MW314.18 g/mol
LogP4.72
Rot. Bonds2

About 1,5-bis(4-chlorophenyl)pyrazole-3-carbonitrile

1,5-bis(4-chlorophenyl)pyrazole-3-carbonitrile (PubChem CID 94962068) has the molecular formula C16H9Cl2N3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 1,5-bis(4-chlorophenyl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name1,5-bis(4-chlorophenyl)pyrazole-3-carbonitrile
PubChem CID94962068
Molecular FormulaC16H9Cl2N3
Molecular Weight314.18 g/mol
Exact Mass313.02
IUPAC Name1,5-bis(4-chlorophenyl)pyrazole-3-carbonitrile
SMILESN#Cc1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C16H9Cl2N3/c17-12-3-1-11(2-4-12)16-9-14(10-19)20-21(16)15-7-5-13(18)6-8-15/h1-9H
InChIKeyAJINDNUMHCOKPT-UHFFFAOYSA-N
XLogP4.72
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chlorophenyl)-5-(4-methoxyphenyl)pyrazole-3-carbonitrile
CID 94962094
1-(4-chlorophenyl)-5-(4-fluoro-3-methylphenyl)pyrazole-3-carbonitrile
CID 94962234
1-(4-methylphenyl)-5-(4-propylphenyl)pyrazole-3-carbonitrile
CID 82220313
4-[5-(4-chlorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile
CID 71727324
5-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)pyrazole-3-carbonitrile
CID 10735976
1-(4-fluorophenyl)-5-(4-methylsulfinylphenyl)pyrazole-3-carbonitrile
CID 10687510
5-(4-chloro-3-methylphenyl)-1-(3-chlorophenyl)pyrazole-3-carbonitrile
CID 82220158
5-[4-(2-hydroxyethoxy)phenyl]-1-(4-methoxyphenyl)pyrazole-3-carbonitrile
CID 58806840
1-[4-(methylamino)phenyl]-5-(4-methylsulfinylphenyl)pyrazole-3-carbonitrile
CID 10616848
N-[4-[3-cyano-5-(4-methoxyphenyl)pyrazol-1-yl]phenyl]formamide
CID 19886103
5-[4-(2-methylpropyl)phenyl]-1-phenylpyrazole-3-carbonitrile
CID 82220312
5-(4-methylphenyl)-1-[4-(2-oxoethylamino)phenyl]pyrazole-3-carbonitrile
CID 19886221

Frequently Asked Questions

What is the IUPAC name of 1,5-bis(4-chlorophenyl)pyrazole-3-carbonitrile?
The IUPAC name of 1,5-bis(4-chlorophenyl)pyrazole-3-carbonitrile (CID 94962068) is 1,5-bis(4-chlorophenyl)pyrazole-3-carbonitrile.
What is the SMILES notation for 1,5-bis(4-chlorophenyl)pyrazole-3-carbonitrile?
The canonical SMILES for 1,5-bis(4-chlorophenyl)pyrazole-3-carbonitrile is N#Cc1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 1,5-bis(4-chlorophenyl)pyrazole-3-carbonitrile?
The InChIKey is AJINDNUMHCOKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl2N3/c17-12-3-1-11(2-4-12)16-9-14(10-19)20-21(16)15-7-5-13(18)6-8-15/h1-9H.
What are the key properties of 1,5-bis(4-chlorophenyl)pyrazole-3-carbonitrile?
1,5-bis(4-chlorophenyl)pyrazole-3-carbonitrile has a molecular weight of 314.18 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(4-chlorophenyl)pyrazole-3-carbonitrile is sourced from PubChem (CID 94962068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).