5-tert-butyl-3-(4-chlorophenyl)-N-(4-methylphenyl)-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazole-2-carboxamide

C23H25ClN6O — CID 10917113

IUPAC5-tert-butyl-3-(4-chlorophenyl)-N-(4-methylphenyl)-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazole-2-carboxamide
SMILESCc1ccc(NC(=O)N2N=C(C(C)(C)C)C(n3cncn3)C2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H25ClN6O/c1-15-5-11-18(12-6-15)27-22(31)30-19(16-7-9-17(24)10-8-16)20(29-14-25-13-26-29)21(28-30)23(2,3)4/h5-14,19-20H,1-4H3,(H,27,31)
InChIKeyAUOGEQVXNREZLK-UHFFFAOYSA-N
MW436.95 g/mol
LogP5.47
Rot. Bonds3

About 5-tert-butyl-3-(4-chlorophenyl)-N-(4-methylphenyl)-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazole-2-carboxamide

5-tert-butyl-3-(4-chlorophenyl)-N-(4-methylphenyl)-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazole-2-carboxamide (PubChem CID 10917113) has the molecular formula C23H25ClN6O and a molecular weight of 436.95 g/mol. Its IUPAC name is 5-tert-butyl-3-(4-chlorophenyl)-N-(4-methylphenyl)-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-3-(4-chlorophenyl)-N-(4-methylphenyl)-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazole-2-carboxamide
PubChem CID10917113
Molecular FormulaC23H25ClN6O
Molecular Weight436.95 g/mol
Exact Mass436.18
IUPAC Name5-tert-butyl-3-(4-chlorophenyl)-N-(4-methylphenyl)-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazole-2-carboxamide
SMILESCc1ccc(NC(=O)N2N=C(C(C)(C)C)C(n3cncn3)C2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H25ClN6O/c1-15-5-11-18(12-6-15)27-22(31)30-19(16-7-9-17(24)10-8-16)20(29-14-25-13-26-29)21(28-30)23(2,3)4/h5-14,19-20H,1-4H3,(H,27,31)
InChIKeyAUOGEQVXNREZLK-UHFFFAOYSA-N
XLogP5.47
TPSA75.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.95
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-tert-butyl-3-(4-chlorophenyl)-N-(4-methylphenyl)-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazole-2-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 5-tert-butyl-3-(4-chlorophenyl)-N-(4-methylphenyl)-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of 5-tert-butyl-3-(4-chlorophenyl)-N-(4-methylphenyl)-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazole-2-carboxamide (CID 10917113) is 5-tert-butyl-3-(4-chlorophenyl)-N-(4-methylphenyl)-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for 5-tert-butyl-3-(4-chlorophenyl)-N-(4-methylphenyl)-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for 5-tert-butyl-3-(4-chlorophenyl)-N-(4-methylphenyl)-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazole-2-carboxamide is Cc1ccc(NC(=O)N2N=C(C(C)(C)C)C(n3cncn3)C2c2ccc(Cl)cc2)cc1.
What is the InChIKey of 5-tert-butyl-3-(4-chlorophenyl)-N-(4-methylphenyl)-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is AUOGEQVXNREZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6O/c1-15-5-11-18(12-6-15)27-22(31)30-19(16-7-9-17(24)10-8-16)20(29-14-25-13-26-29)21(28-30)23(2,3)4/h5-14,19-20H,1-4H3,(H,27,31).
What are the key properties of 5-tert-butyl-3-(4-chlorophenyl)-N-(4-methylphenyl)-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazole-2-carboxamide?
5-tert-butyl-3-(4-chlorophenyl)-N-(4-methylphenyl)-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 436.95 g/mol, XLogP of 5.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-(4-chlorophenyl)-N-(4-methylphenyl)-4-(1,2,4-triazol-1-yl)-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 10917113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).