5-amino-1-(5-chloro-1,3-dimethylpyrazole-4-carbonyl)-3-(2-chlorophenyl)pyrazole-4-carbonitrile

C16H12Cl2N6O — CID 11474302

IUPAC5-amino-1-(5-chloro-1,3-dimethylpyrazole-4-carbonyl)-3-(2-chlorophenyl)pyrazole-4-carbonitrile
SMILESCc1nn(C)c(Cl)c1C(=O)n1nc(-c2ccccc2Cl)c(C#N)c1N
InChIInChI=1S/C16H12Cl2N6O/c1-8-12(14(18)23(2)21-8)16(25)24-15(20)10(7-19)13(22-24)9-5-3-4-6-11(9)17/h3-6H,20H2,1-2H3
InChIKeyPJKXSLZRPSONSW-UHFFFAOYSA-N
MW375.22 g/mol
LogP3.04
Rot. Bonds2

About 5-amino-1-(5-chloro-1,3-dimethylpyrazole-4-carbonyl)-3-(2-chlorophenyl)pyrazole-4-carbonitrile

5-amino-1-(5-chloro-1,3-dimethylpyrazole-4-carbonyl)-3-(2-chlorophenyl)pyrazole-4-carbonitrile (PubChem CID 11474302) has the molecular formula C16H12Cl2N6O and a molecular weight of 375.22 g/mol. Its IUPAC name is 5-amino-1-(5-chloro-1,3-dimethylpyrazole-4-carbonyl)-3-(2-chlorophenyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-(5-chloro-1,3-dimethylpyrazole-4-carbonyl)-3-(2-chlorophenyl)pyrazole-4-carbonitrile
PubChem CID11474302
Molecular FormulaC16H12Cl2N6O
Molecular Weight375.22 g/mol
Exact Mass374.04
IUPAC Name5-amino-1-(5-chloro-1,3-dimethylpyrazole-4-carbonyl)-3-(2-chlorophenyl)pyrazole-4-carbonitrile
SMILESCc1nn(C)c(Cl)c1C(=O)n1nc(-c2ccccc2Cl)c(C#N)c1N
InChIInChI=1S/C16H12Cl2N6O/c1-8-12(14(18)23(2)21-8)16(25)24-15(20)10(7-19)13(22-24)9-5-3-4-6-11(9)17/h3-6H,20H2,1-2H3
InChIKeyPJKXSLZRPSONSW-UHFFFAOYSA-N
XLogP3.04
TPSA102.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.22
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(5-chloro-1,3-dimethylpyrazole-4-carbonyl)-3-(2-chlorophenyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-(5-chloro-1,3-dimethylpyrazole-4-carbonyl)-3-(2-chlorophenyl)pyrazole-4-carbonitrile (CID 11474302) is 5-amino-1-(5-chloro-1,3-dimethylpyrazole-4-carbonyl)-3-(2-chlorophenyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-(5-chloro-1,3-dimethylpyrazole-4-carbonyl)-3-(2-chlorophenyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-(5-chloro-1,3-dimethylpyrazole-4-carbonyl)-3-(2-chlorophenyl)pyrazole-4-carbonitrile is Cc1nn(C)c(Cl)c1C(=O)n1nc(-c2ccccc2Cl)c(C#N)c1N.
What is the InChIKey of 5-amino-1-(5-chloro-1,3-dimethylpyrazole-4-carbonyl)-3-(2-chlorophenyl)pyrazole-4-carbonitrile?
The InChIKey is PJKXSLZRPSONSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N6O/c1-8-12(14(18)23(2)21-8)16(25)24-15(20)10(7-19)13(22-24)9-5-3-4-6-11(9)17/h3-6H,20H2,1-2H3.
What are the key properties of 5-amino-1-(5-chloro-1,3-dimethylpyrazole-4-carbonyl)-3-(2-chlorophenyl)pyrazole-4-carbonitrile?
5-amino-1-(5-chloro-1,3-dimethylpyrazole-4-carbonyl)-3-(2-chlorophenyl)pyrazole-4-carbonitrile has a molecular weight of 375.22 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(5-chloro-1,3-dimethylpyrazole-4-carbonyl)-3-(2-chlorophenyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 11474302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).