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

C17H20N6O — CID 71703539

IUPAC1-methyl-N-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-3-phenylpyrazole-5-carboxamide
SMILESCC(C)Cc1nc(NC(=O)c2cc(-c3ccccc3)nn2C)n[nH]1
InChIInChI=1S/C17H20N6O/c1-11(2)9-15-18-17(21-20-15)19-16(24)14-10-13(22-23(14)3)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3,(H2,18,19,20,21,24)
InChIKeyIXGJYSJFOHDEAG-UHFFFAOYSA-N
MW324.39 g/mol
LogP2.66
Rot. Bonds5

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

1-methyl-N-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-3-phenylpyrazole-5-carboxamide (PubChem CID 71703539) has the molecular formula C17H20N6O and a molecular weight of 324.39 g/mol. Its IUPAC name is 1-methyl-N-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-3-phenylpyrazole-5-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-3-phenylpyrazole-5-carboxamide
PubChem CID71703539
Molecular FormulaC17H20N6O
Molecular Weight324.39 g/mol
Exact Mass324.17
IUPAC Name1-methyl-N-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-3-phenylpyrazole-5-carboxamide
SMILESCC(C)Cc1nc(NC(=O)c2cc(-c3ccccc3)nn2C)n[nH]1
InChIInChI=1S/C17H20N6O/c1-11(2)9-15-18-17(21-20-15)19-16(24)14-10-13(22-23(14)3)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3,(H2,18,19,20,21,24)
InChIKeyIXGJYSJFOHDEAG-UHFFFAOYSA-N
XLogP2.66
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-3-phenylpyrazole-5-carboxamide?
The IUPAC name of 1-methyl-N-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-3-phenylpyrazole-5-carboxamide (CID 71703539) is 1-methyl-N-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-3-phenylpyrazole-5-carboxamide.
What is the SMILES notation for 1-methyl-N-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-3-phenylpyrazole-5-carboxamide?
The canonical SMILES for 1-methyl-N-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-3-phenylpyrazole-5-carboxamide is CC(C)Cc1nc(NC(=O)c2cc(-c3ccccc3)nn2C)n[nH]1.
What is the InChIKey of 1-methyl-N-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-3-phenylpyrazole-5-carboxamide?
The InChIKey is IXGJYSJFOHDEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O/c1-11(2)9-15-18-17(21-20-15)19-16(24)14-10-13(22-23(14)3)12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3,(H2,18,19,20,21,24).
What are the key properties of 1-methyl-N-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-3-phenylpyrazole-5-carboxamide?
1-methyl-N-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-3-phenylpyrazole-5-carboxamide has a molecular weight of 324.39 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]-3-phenylpyrazole-5-carboxamide is sourced from PubChem (CID 71703539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).