5-chloro-1,3-dimethyl-N-(5-phenyl-1H-1,2,4-triazol-3-yl)pyrazole-4-carboxamide

C14H13ClN6O — CID 11809256

IUPAC5-chloro-1,3-dimethyl-N-(5-phenyl-1H-1,2,4-triazol-3-yl)pyrazole-4-carboxamide
SMILESCc1nn(C)c(Cl)c1C(=O)Nc1n[nH]c(-c2ccccc2)n1
InChIInChI=1S/C14H13ClN6O/c1-8-10(11(15)21(2)20-8)13(22)17-14-16-12(18-19-14)9-6-4-3-5-7-9/h3-7H,1-2H3,(H2,16,17,18,19,22)
InChIKeyNCHRKRARQZCEDG-UHFFFAOYSA-N
MW316.75 g/mol
LogP2.42
Rot. Bonds3

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

5-chloro-1,3-dimethyl-N-(5-phenyl-1H-1,2,4-triazol-3-yl)pyrazole-4-carboxamide (PubChem CID 11809256) has the molecular formula C14H13ClN6O and a molecular weight of 316.75 g/mol. Its IUPAC name is 5-chloro-1,3-dimethyl-N-(5-phenyl-1H-1,2,4-triazol-3-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-1,3-dimethyl-N-(5-phenyl-1H-1,2,4-triazol-3-yl)pyrazole-4-carboxamide
PubChem CID11809256
Molecular FormulaC14H13ClN6O
Molecular Weight316.75 g/mol
Exact Mass316.08
IUPAC Name5-chloro-1,3-dimethyl-N-(5-phenyl-1H-1,2,4-triazol-3-yl)pyrazole-4-carboxamide
SMILESCc1nn(C)c(Cl)c1C(=O)Nc1n[nH]c(-c2ccccc2)n1
InChIInChI=1S/C14H13ClN6O/c1-8-10(11(15)21(2)20-8)13(22)17-14-16-12(18-19-14)9-6-4-3-5-7-9/h3-7H,1-2H3,(H2,16,17,18,19,22)
InChIKeyNCHRKRARQZCEDG-UHFFFAOYSA-N
XLogP2.42
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.75
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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1-ethyl-3-(5-phenyl-1H-1,2,4-triazol-3-yl)urea
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N-[5-[4-(3-acetamido-1H-1,2,4-triazol-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]acetamide
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2-(4-bromophenyl)-N-(5-phenyl-1H-1,2,4-triazol-3-yl)acetamide
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5-chloro-1,3-dimethyl-N-[2-(1-propan-2-ylsulfanylethyl)phenyl]pyrazole-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1,3-dimethyl-N-(5-phenyl-1H-1,2,4-triazol-3-yl)pyrazole-4-carboxamide?
The IUPAC name of 5-chloro-1,3-dimethyl-N-(5-phenyl-1H-1,2,4-triazol-3-yl)pyrazole-4-carboxamide (CID 11809256) is 5-chloro-1,3-dimethyl-N-(5-phenyl-1H-1,2,4-triazol-3-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-chloro-1,3-dimethyl-N-(5-phenyl-1H-1,2,4-triazol-3-yl)pyrazole-4-carboxamide?
The canonical SMILES for 5-chloro-1,3-dimethyl-N-(5-phenyl-1H-1,2,4-triazol-3-yl)pyrazole-4-carboxamide is Cc1nn(C)c(Cl)c1C(=O)Nc1n[nH]c(-c2ccccc2)n1.
What is the InChIKey of 5-chloro-1,3-dimethyl-N-(5-phenyl-1H-1,2,4-triazol-3-yl)pyrazole-4-carboxamide?
The InChIKey is NCHRKRARQZCEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN6O/c1-8-10(11(15)21(2)20-8)13(22)17-14-16-12(18-19-14)9-6-4-3-5-7-9/h3-7H,1-2H3,(H2,16,17,18,19,22).
What are the key properties of 5-chloro-1,3-dimethyl-N-(5-phenyl-1H-1,2,4-triazol-3-yl)pyrazole-4-carboxamide?
5-chloro-1,3-dimethyl-N-(5-phenyl-1H-1,2,4-triazol-3-yl)pyrazole-4-carboxamide has a molecular weight of 316.75 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1,3-dimethyl-N-(5-phenyl-1H-1,2,4-triazol-3-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 11809256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).