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

C21H19ClN6O — CID 154851175

IUPAC1-benzyl-3-(4-chlorophenyl)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)pyrazole-4-carboxamide
SMILESCCc1nc(NC(=O)c2cn(Cc3ccccc3)nc2-c2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C21H19ClN6O/c1-2-18-23-21(26-25-18)24-20(29)17-13-28(12-14-6-4-3-5-7-14)27-19(17)15-8-10-16(22)11-9-15/h3-11,13H,2,12H2,1H3,(H2,23,24,25,26,29)
InChIKeyWKVBTBLNEJGGDK-UHFFFAOYSA-N
MW406.88 g/mol
LogP4.18
Rot. Bonds6

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

1-benzyl-3-(4-chlorophenyl)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)pyrazole-4-carboxamide (PubChem CID 154851175) has the molecular formula C21H19ClN6O and a molecular weight of 406.88 g/mol. Its IUPAC name is 1-benzyl-3-(4-chlorophenyl)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-3-(4-chlorophenyl)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)pyrazole-4-carboxamide
PubChem CID154851175
Molecular FormulaC21H19ClN6O
Molecular Weight406.88 g/mol
Exact Mass406.13
IUPAC Name1-benzyl-3-(4-chlorophenyl)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)pyrazole-4-carboxamide
SMILESCCc1nc(NC(=O)c2cn(Cc3ccccc3)nc2-c2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C21H19ClN6O/c1-2-18-23-21(26-25-18)24-20(29)17-13-28(12-14-6-4-3-5-7-14)27-19(17)15-8-10-16(22)11-9-15/h3-11,13H,2,12H2,1H3,(H2,23,24,25,26,29)
InChIKeyWKVBTBLNEJGGDK-UHFFFAOYSA-N
XLogP4.18
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.88
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-benzyl-3-(4-chlorophenyl)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)pyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-chlorophenyl)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)pyrazole-4-carboxamide?
The IUPAC name of 1-benzyl-3-(4-chlorophenyl)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)pyrazole-4-carboxamide (CID 154851175) is 1-benzyl-3-(4-chlorophenyl)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-3-(4-chlorophenyl)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)pyrazole-4-carboxamide?
The canonical SMILES for 1-benzyl-3-(4-chlorophenyl)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)pyrazole-4-carboxamide is CCc1nc(NC(=O)c2cn(Cc3ccccc3)nc2-c2ccc(Cl)cc2)n[nH]1.
What is the InChIKey of 1-benzyl-3-(4-chlorophenyl)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)pyrazole-4-carboxamide?
The InChIKey is WKVBTBLNEJGGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6O/c1-2-18-23-21(26-25-18)24-20(29)17-13-28(12-14-6-4-3-5-7-14)27-19(17)15-8-10-16(22)11-9-15/h3-11,13H,2,12H2,1H3,(H2,23,24,25,26,29).
What are the key properties of 1-benzyl-3-(4-chlorophenyl)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)pyrazole-4-carboxamide?
1-benzyl-3-(4-chlorophenyl)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)pyrazole-4-carboxamide has a molecular weight of 406.88 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-chlorophenyl)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 154851175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).