5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(3,3-dimethylbutan-2-yl)-4-(1,2,4-triazol-1-ylmethyl)pyrazole-3-carboxamide

C25H25Cl3N6O — CID 46230566

IUPAC5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(3,3-dimethylbutan-2-yl)-4-(1,2,4-triazol-1-ylmethyl)pyrazole-3-carboxamide
SMILESCC(NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1Cn1cncn1)C(C)(C)C
InChIInChI=1S/C25H25Cl3N6O/c1-15(25(2,3)4)31-24(35)22-19(12-33-14-29-13-30-33)23(16-5-7-17(26)8-6-16)34(32-22)21-10-9-18(27)11-20(21)28/h5-11,13-15H,12H2,1-4H3,(H,31,35)
InChIKeyHPKSVNYSDSMUOB-UHFFFAOYSA-N
MW531.88 g/mol
LogP6.30
Rot. Bonds6

About 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(3,3-dimethylbutan-2-yl)-4-(1,2,4-triazol-1-ylmethyl)pyrazole-3-carboxamide

5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(3,3-dimethylbutan-2-yl)-4-(1,2,4-triazol-1-ylmethyl)pyrazole-3-carboxamide (PubChem CID 46230566) has the molecular formula C25H25Cl3N6O and a molecular weight of 531.88 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(3,3-dimethylbutan-2-yl)-4-(1,2,4-triazol-1-ylmethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(3,3-dimethylbutan-2-yl)-4-(1,2,4-triazol-1-ylmethyl)pyrazole-3-carboxamide
PubChem CID46230566
Molecular FormulaC25H25Cl3N6O
Molecular Weight531.88 g/mol
Exact Mass530.12
IUPAC Name5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(3,3-dimethylbutan-2-yl)-4-(1,2,4-triazol-1-ylmethyl)pyrazole-3-carboxamide
SMILESCC(NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1Cn1cncn1)C(C)(C)C
InChIInChI=1S/C25H25Cl3N6O/c1-15(25(2,3)4)31-24(35)22-19(12-33-14-29-13-30-33)23(16-5-7-17(26)8-6-16)34(32-22)21-10-9-18(27)11-20(21)28/h5-11,13-15H,12H2,1-4H3,(H,31,35)
InChIKeyHPKSVNYSDSMUOB-UHFFFAOYSA-N
XLogP6.30
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.88
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(3,3-dimethylbutan-2-yl)-4-(1,2,4-triazol-1-ylmethyl)pyrazole-3-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-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(3,3-dimethylbutan-2-yl)-4-(1,2,4-triazol-1-ylmethyl)pyrazole-3-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(3,3-dimethylbutan-2-yl)-4-(1,2,4-triazol-1-ylmethyl)pyrazole-3-carboxamide (CID 46230566) is 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(3,3-dimethylbutan-2-yl)-4-(1,2,4-triazol-1-ylmethyl)pyrazole-3-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(3,3-dimethylbutan-2-yl)-4-(1,2,4-triazol-1-ylmethyl)pyrazole-3-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(3,3-dimethylbutan-2-yl)-4-(1,2,4-triazol-1-ylmethyl)pyrazole-3-carboxamide is CC(NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1Cn1cncn1)C(C)(C)C.
What is the InChIKey of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(3,3-dimethylbutan-2-yl)-4-(1,2,4-triazol-1-ylmethyl)pyrazole-3-carboxamide?
The InChIKey is HPKSVNYSDSMUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl3N6O/c1-15(25(2,3)4)31-24(35)22-19(12-33-14-29-13-30-33)23(16-5-7-17(26)8-6-16)34(32-22)21-10-9-18(27)11-20(21)28/h5-11,13-15H,12H2,1-4H3,(H,31,35).
What are the key properties of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(3,3-dimethylbutan-2-yl)-4-(1,2,4-triazol-1-ylmethyl)pyrazole-3-carboxamide?
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(3,3-dimethylbutan-2-yl)-4-(1,2,4-triazol-1-ylmethyl)pyrazole-3-carboxamide has a molecular weight of 531.88 g/mol, XLogP of 6.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(3,3-dimethylbutan-2-yl)-4-(1,2,4-triazol-1-ylmethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 46230566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).