N-butyl-1-(3-chlorophenyl)-5-(4-phenylphenyl)pyrazole-4-carboxamide

C26H24ClN3O — CID 11475910

IUPACN-butyl-1-(3-chlorophenyl)-5-(4-phenylphenyl)pyrazole-4-carboxamide
SMILESCCCCNC(=O)c1cnn(-c2cccc(Cl)c2)c1-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H24ClN3O/c1-2-3-16-28-26(31)24-18-29-30(23-11-7-10-22(27)17-23)25(24)21-14-12-20(13-15-21)19-8-5-4-6-9-19/h4-15,17-18H,2-3,16H2,1H3,(H,28,31)
InChIKeyGBFKNPOLLYBNFL-UHFFFAOYSA-N
MW429.95 g/mol
LogP6.39
Rot. Bonds7

About N-butyl-1-(3-chlorophenyl)-5-(4-phenylphenyl)pyrazole-4-carboxamide

N-butyl-1-(3-chlorophenyl)-5-(4-phenylphenyl)pyrazole-4-carboxamide (PubChem CID 11475910) has the molecular formula C26H24ClN3O and a molecular weight of 429.95 g/mol. Its IUPAC name is N-butyl-1-(3-chlorophenyl)-5-(4-phenylphenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-butyl-1-(3-chlorophenyl)-5-(4-phenylphenyl)pyrazole-4-carboxamide
PubChem CID11475910
Molecular FormulaC26H24ClN3O
Molecular Weight429.95 g/mol
Exact Mass429.16
IUPAC NameN-butyl-1-(3-chlorophenyl)-5-(4-phenylphenyl)pyrazole-4-carboxamide
SMILESCCCCNC(=O)c1cnn(-c2cccc(Cl)c2)c1-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H24ClN3O/c1-2-3-16-28-26(31)24-18-29-30(23-11-7-10-22(27)17-23)25(24)21-14-12-20(13-15-21)19-8-5-4-6-9-19/h4-15,17-18H,2-3,16H2,1H3,(H,28,31)
InChIKeyGBFKNPOLLYBNFL-UHFFFAOYSA-N
XLogP6.39
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.95
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-1-(3-chlorophenyl)-5-(4-phenylphenyl)pyrazole-4-carboxamide?
The IUPAC name of N-butyl-1-(3-chlorophenyl)-5-(4-phenylphenyl)pyrazole-4-carboxamide (CID 11475910) is N-butyl-1-(3-chlorophenyl)-5-(4-phenylphenyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-butyl-1-(3-chlorophenyl)-5-(4-phenylphenyl)pyrazole-4-carboxamide?
The canonical SMILES for N-butyl-1-(3-chlorophenyl)-5-(4-phenylphenyl)pyrazole-4-carboxamide is CCCCNC(=O)c1cnn(-c2cccc(Cl)c2)c1-c1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-butyl-1-(3-chlorophenyl)-5-(4-phenylphenyl)pyrazole-4-carboxamide?
The InChIKey is GBFKNPOLLYBNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O/c1-2-3-16-28-26(31)24-18-29-30(23-11-7-10-22(27)17-23)25(24)21-14-12-20(13-15-21)19-8-5-4-6-9-19/h4-15,17-18H,2-3,16H2,1H3,(H,28,31).
What are the key properties of N-butyl-1-(3-chlorophenyl)-5-(4-phenylphenyl)pyrazole-4-carboxamide?
N-butyl-1-(3-chlorophenyl)-5-(4-phenylphenyl)pyrazole-4-carboxamide has a molecular weight of 429.95 g/mol, XLogP of 6.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-(3-chlorophenyl)-5-(4-phenylphenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 11475910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).