N-(4-butan-2-ylphenyl)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide

C26H26ClN3O — CID 56688626

IUPACN-(4-butan-2-ylphenyl)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide
SMILESCCC(C)c1ccc(NC(=O)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)cc1
InChIInChI=1S/C26H26ClN3O/c1-3-18(2)19-11-15-23(16-12-19)28-26(31)30-17-24(20-7-5-4-6-8-20)25(29-30)21-9-13-22(27)14-10-21/h4-16,18,24H,3,17H2,1-2H3,(H,28,31)
InChIKeyHOMMNISWVQZSRX-UHFFFAOYSA-N
MW431.97 g/mol
LogP6.89
Rot. Bonds5

About N-(4-butan-2-ylphenyl)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide

N-(4-butan-2-ylphenyl)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide (PubChem CID 56688626) has the molecular formula C26H26ClN3O and a molecular weight of 431.97 g/mol. Its IUPAC name is N-(4-butan-2-ylphenyl)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-butan-2-ylphenyl)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide
PubChem CID56688626
Molecular FormulaC26H26ClN3O
Molecular Weight431.97 g/mol
Exact Mass431.18
IUPAC NameN-(4-butan-2-ylphenyl)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide
SMILESCCC(C)c1ccc(NC(=O)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)cc1
InChIInChI=1S/C26H26ClN3O/c1-3-18(2)19-11-15-23(16-12-19)28-26(31)30-17-24(20-7-5-4-6-8-20)25(29-30)21-9-13-22(27)14-10-21/h4-16,18,24H,3,17H2,1-2H3,(H,28,31)
InChIKeyHOMMNISWVQZSRX-UHFFFAOYSA-N
XLogP6.89
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.97
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(4-butan-2-ylphenyl)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of N-(4-butan-2-ylphenyl)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide (CID 56688626) is N-(4-butan-2-ylphenyl)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for N-(4-butan-2-ylphenyl)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for N-(4-butan-2-ylphenyl)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide is CCC(C)c1ccc(NC(=O)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)cc1.
What is the InChIKey of N-(4-butan-2-ylphenyl)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is HOMMNISWVQZSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O/c1-3-18(2)19-11-15-23(16-12-19)28-26(31)30-17-24(20-7-5-4-6-8-20)25(29-30)21-9-13-22(27)14-10-21/h4-16,18,24H,3,17H2,1-2H3,(H,28,31).
What are the key properties of N-(4-butan-2-ylphenyl)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide?
N-(4-butan-2-ylphenyl)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 431.97 g/mol, XLogP of 6.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butan-2-ylphenyl)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 56688626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).