5-amino-3-benzoyl-1-(4-chlorophenyl)pyrazole-4-carbonitrile

C17H11ClN4O — CID 14362916

IUPAC5-amino-3-benzoyl-1-(4-chlorophenyl)pyrazole-4-carbonitrile
SMILESN#Cc1c(C(=O)c2ccccc2)nn(-c2ccc(Cl)cc2)c1N
InChIInChI=1S/C17H11ClN4O/c18-12-6-8-13(9-7-12)22-17(20)14(10-19)15(21-22)16(23)11-4-2-1-3-5-11/h1-9H,20H2
InChIKeyYJDAJYOLWSPEDK-UHFFFAOYSA-N
MW322.76 g/mol
LogP3.21
Rot. Bonds3

About 5-amino-3-benzoyl-1-(4-chlorophenyl)pyrazole-4-carbonitrile

5-amino-3-benzoyl-1-(4-chlorophenyl)pyrazole-4-carbonitrile (PubChem CID 14362916) has the molecular formula C17H11ClN4O and a molecular weight of 322.76 g/mol. Its IUPAC name is 5-amino-3-benzoyl-1-(4-chlorophenyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-benzoyl-1-(4-chlorophenyl)pyrazole-4-carbonitrile
PubChem CID14362916
Molecular FormulaC17H11ClN4O
Molecular Weight322.76 g/mol
Exact Mass322.06
IUPAC Name5-amino-3-benzoyl-1-(4-chlorophenyl)pyrazole-4-carbonitrile
SMILESN#Cc1c(C(=O)c2ccccc2)nn(-c2ccc(Cl)cc2)c1N
InChIInChI=1S/C17H11ClN4O/c18-12-6-8-13(9-7-12)22-17(20)14(10-19)15(21-22)16(23)11-4-2-1-3-5-11/h1-9H,20H2
InChIKeyYJDAJYOLWSPEDK-UHFFFAOYSA-N
XLogP3.21
TPSA84.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.76
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-benzoyl-1-(4-chlorophenyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-benzoyl-1-(4-chlorophenyl)pyrazole-4-carbonitrile (CID 14362916) is 5-amino-3-benzoyl-1-(4-chlorophenyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-benzoyl-1-(4-chlorophenyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-benzoyl-1-(4-chlorophenyl)pyrazole-4-carbonitrile is N#Cc1c(C(=O)c2ccccc2)nn(-c2ccc(Cl)cc2)c1N.
What is the InChIKey of 5-amino-3-benzoyl-1-(4-chlorophenyl)pyrazole-4-carbonitrile?
The InChIKey is YJDAJYOLWSPEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN4O/c18-12-6-8-13(9-7-12)22-17(20)14(10-19)15(21-22)16(23)11-4-2-1-3-5-11/h1-9H,20H2.
What are the key properties of 5-amino-3-benzoyl-1-(4-chlorophenyl)pyrazole-4-carbonitrile?
5-amino-3-benzoyl-1-(4-chlorophenyl)pyrazole-4-carbonitrile has a molecular weight of 322.76 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-benzoyl-1-(4-chlorophenyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 14362916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).