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

C17H19ClN6O — CID 71703028

IUPAC3-(4-chlorophenyl)-1-methyl-N-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]pyrazole-5-carboxamide
SMILESCC(C)Cc1nc(NC(=O)c2cc(-c3ccc(Cl)cc3)nn2C)n[nH]1
InChIInChI=1S/C17H19ClN6O/c1-10(2)8-15-19-17(22-21-15)20-16(25)14-9-13(23-24(14)3)11-4-6-12(18)7-5-11/h4-7,9-10H,8H2,1-3H3,(H2,19,20,21,22,25)
InChIKeyYNFSDJMUOSVIRG-UHFFFAOYSA-N
MW358.83 g/mol
LogP3.31
Rot. Bonds5

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

3-(4-chlorophenyl)-1-methyl-N-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]pyrazole-5-carboxamide (PubChem CID 71703028) has the molecular formula C17H19ClN6O and a molecular weight of 358.83 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-methyl-N-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-methyl-N-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]pyrazole-5-carboxamide
PubChem CID71703028
Molecular FormulaC17H19ClN6O
Molecular Weight358.83 g/mol
Exact Mass358.13
IUPAC Name3-(4-chlorophenyl)-1-methyl-N-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]pyrazole-5-carboxamide
SMILESCC(C)Cc1nc(NC(=O)c2cc(-c3ccc(Cl)cc3)nn2C)n[nH]1
InChIInChI=1S/C17H19ClN6O/c1-10(2)8-15-19-17(22-21-15)20-16(25)14-9-13(23-24(14)3)11-4-6-12(18)7-5-11/h4-7,9-10H,8H2,1-3H3,(H2,19,20,21,22,25)
InChIKeyYNFSDJMUOSVIRG-UHFFFAOYSA-N
XLogP3.31
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-methyl-N-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]pyrazole-5-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-1-methyl-N-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]pyrazole-5-carboxamide (CID 71703028) is 3-(4-chlorophenyl)-1-methyl-N-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-1-methyl-N-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-1-methyl-N-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]pyrazole-5-carboxamide is CC(C)Cc1nc(NC(=O)c2cc(-c3ccc(Cl)cc3)nn2C)n[nH]1.
What is the InChIKey of 3-(4-chlorophenyl)-1-methyl-N-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]pyrazole-5-carboxamide?
The InChIKey is YNFSDJMUOSVIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN6O/c1-10(2)8-15-19-17(22-21-15)20-16(25)14-9-13(23-24(14)3)11-4-6-12(18)7-5-11/h4-7,9-10H,8H2,1-3H3,(H2,19,20,21,22,25).
What are the key properties of 3-(4-chlorophenyl)-1-methyl-N-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]pyrazole-5-carboxamide?
3-(4-chlorophenyl)-1-methyl-N-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]pyrazole-5-carboxamide has a molecular weight of 358.83 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-methyl-N-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]pyrazole-5-carboxamide is sourced from PubChem (CID 71703028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).