3-(4-chlorophenyl)-N-(1H-1,2,4-triazol-5-yl)-1H-pyrazole-5-carboxamide

C12H9ClN6O — CID 71700965

IUPAC3-(4-chlorophenyl)-N-(1H-1,2,4-triazol-5-yl)-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1ncn[nH]1)c1cc(-c2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C12H9ClN6O/c13-8-3-1-7(2-4-8)9-5-10(18-17-9)11(20)16-12-14-6-15-19-12/h1-6H,(H,17,18)(H2,14,15,16,19,20)
InChIKeySAOXDAFKFNMJPZ-UHFFFAOYSA-N
MW288.70 g/mol
LogP2.10
Rot. Bonds3

About 3-(4-chlorophenyl)-N-(1H-1,2,4-triazol-5-yl)-1H-pyrazole-5-carboxamide

3-(4-chlorophenyl)-N-(1H-1,2,4-triazol-5-yl)-1H-pyrazole-5-carboxamide (PubChem CID 71700965) has the molecular formula C12H9ClN6O and a molecular weight of 288.70 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-(1H-1,2,4-triazol-5-yl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-(1H-1,2,4-triazol-5-yl)-1H-pyrazole-5-carboxamide
PubChem CID71700965
Molecular FormulaC12H9ClN6O
Molecular Weight288.70 g/mol
Exact Mass288.05
IUPAC Name3-(4-chlorophenyl)-N-(1H-1,2,4-triazol-5-yl)-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1ncn[nH]1)c1cc(-c2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C12H9ClN6O/c13-8-3-1-7(2-4-8)9-5-10(18-17-9)11(20)16-12-14-6-15-19-12/h1-6H,(H,17,18)(H2,14,15,16,19,20)
InChIKeySAOXDAFKFNMJPZ-UHFFFAOYSA-N
XLogP2.10
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.70
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-(1H-1,2,4-triazol-5-yl)-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-N-(1H-1,2,4-triazol-5-yl)-1H-pyrazole-5-carboxamide (CID 71700965) is 3-(4-chlorophenyl)-N-(1H-1,2,4-triazol-5-yl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-(1H-1,2,4-triazol-5-yl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-(1H-1,2,4-triazol-5-yl)-1H-pyrazole-5-carboxamide is O=C(Nc1ncn[nH]1)c1cc(-c2ccc(Cl)cc2)n[nH]1.
What is the InChIKey of 3-(4-chlorophenyl)-N-(1H-1,2,4-triazol-5-yl)-1H-pyrazole-5-carboxamide?
The InChIKey is SAOXDAFKFNMJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN6O/c13-8-3-1-7(2-4-8)9-5-10(18-17-9)11(20)16-12-14-6-15-19-12/h1-6H,(H,17,18)(H2,14,15,16,19,20).
What are the key properties of 3-(4-chlorophenyl)-N-(1H-1,2,4-triazol-5-yl)-1H-pyrazole-5-carboxamide?
3-(4-chlorophenyl)-N-(1H-1,2,4-triazol-5-yl)-1H-pyrazole-5-carboxamide has a molecular weight of 288.70 g/mol, XLogP of 2.10, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-(1H-1,2,4-triazol-5-yl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 71700965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).