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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Related Compounds

5-[2-(2-chlorophenyl)-4-fluorophenyl]-1,3-dimethylpyrazole-4-carboxamide
CID 175074764
5-amino-3-(2-chloro-4-methylphenyl)-1-(3-chlorophenyl)pyrazole-4-carbonitrile
CID 22309881
5-amino-3-methyl-1-(thiophene-2-carbonyl)pyrazole-4-carbonitrile
CID 146673800
ethyl 4-[3-amino-4-(2-chlorophenyl)-2-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate
CID 42667808
2,4-diamino-6-(2-chlorophenyl)pyrimidine-5-carbonitrile
CID 169398559
5-(2-chlorophenyl)-3-methyltriazole-4-carboxylic acid
CID 105499694
3-[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]-2-cyanoprop-2-enamide
CID 126774113
(2-chloro-6-fluorophenyl)methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate
CID 46693449
5-(2-amino-6-chlorophenoxy)-1,3-dimethylpyrazole-4-carbonitrile
CID 107717831
4-(2-chlorophenyl)-2-methylpyridine-3-carbonitrile
CID 122449325
5-amino-3-(2,4-dichlorophenyl)-1-pyrimidin-2-ylpyrazole-4-carbonitrile
CID 22309990
3,5-diamino-1-[cyano-(1,3-dioxoinden-2-ylidene)methyl]pyrazole-4-carbonitrile
CID 15687210

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).