N-butyl-3-(3,4-dimethylphenyl)-1-phenylpyrazole-5-carboxamide

C22H25N3O — CID 4005043

IUPACN-butyl-3-(3,4-dimethylphenyl)-1-phenylpyrazole-5-carboxamide
SMILESCCCCNC(=O)c1cc(-c2ccc(C)c(C)c2)nn1-c1ccccc1
InChIInChI=1S/C22H25N3O/c1-4-5-13-23-22(26)21-15-20(18-12-11-16(2)17(3)14-18)24-25(21)19-9-7-6-8-10-19/h6-12,14-15H,4-5,13H2,1-3H3,(H,23,26)
InChIKeyNYRUKTBAFGVDKH-UHFFFAOYSA-N
MW347.46 g/mol
LogP4.69
Rot. Bonds6

About N-butyl-3-(3,4-dimethylphenyl)-1-phenylpyrazole-5-carboxamide

N-butyl-3-(3,4-dimethylphenyl)-1-phenylpyrazole-5-carboxamide (PubChem CID 4005043) has the molecular formula C22H25N3O and a molecular weight of 347.46 g/mol. Its IUPAC name is N-butyl-3-(3,4-dimethylphenyl)-1-phenylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-butyl-3-(3,4-dimethylphenyl)-1-phenylpyrazole-5-carboxamide
PubChem CID4005043
Molecular FormulaC22H25N3O
Molecular Weight347.46 g/mol
Exact Mass347.20
IUPAC NameN-butyl-3-(3,4-dimethylphenyl)-1-phenylpyrazole-5-carboxamide
SMILESCCCCNC(=O)c1cc(-c2ccc(C)c(C)c2)nn1-c1ccccc1
InChIInChI=1S/C22H25N3O/c1-4-5-13-23-22(26)21-15-20(18-12-11-16(2)17(3)14-18)24-25(21)19-9-7-6-8-10-19/h6-12,14-15H,4-5,13H2,1-3H3,(H,23,26)
InChIKeyNYRUKTBAFGVDKH-UHFFFAOYSA-N
XLogP4.69
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.69
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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Related Compounds

3-(3,4-dimethylphenyl)-N-pentyl-1-phenylpyrazole-5-carboxamide
CID 4274555
3-(3,4-dimethylphenyl)-1-phenyl-N-propylpyrazole-5-carboxamide
CID 42754882
1-(4-methylphenyl)-N-pentyl-3-phenylpyrazole-5-carboxamide
CID 42754567
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,4-dimethylphenyl)-1-phenylpyrazole-5-carboxamide
CID 5178195
N-butyl-3-(4-methoxyphenyl)-1-(4-methylphenyl)pyrazole-5-carboxamide
CID 42755291
3-(2-fluorophenyl)-N-pentyl-1-phenylpyrazole-5-carboxamide
CID 4218340
3-(5-methylfuran-2-yl)-N-pentyl-1-phenylpyrazole-5-carboxamide
CID 42759443
3-(3,4-dimethylphenyl)-N-(4-fluorophenyl)-1-phenylpyrazole-5-carboxamide
CID 4015371
N-butyl-1-(4-methylphenyl)-3-thiophen-2-ylpyrazole-5-carboxamide
CID 3514814
N-butyl-3-(2-fluorophenyl)-1-(3-methylphenyl)pyrazole-5-carboxamide
CID 3928808
5-methyl-2-phenyl-N-(3-phenylpropyl)pyrazole-3-carboxamide
CID 20861279
N-[(2R)-pentan-2-yl]-1,3-diphenylpyrazole-5-carboxamide
CID 7930702

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-(3,4-dimethylphenyl)-1-phenylpyrazole-5-carboxamide?
The IUPAC name of N-butyl-3-(3,4-dimethylphenyl)-1-phenylpyrazole-5-carboxamide (CID 4005043) is N-butyl-3-(3,4-dimethylphenyl)-1-phenylpyrazole-5-carboxamide.
What is the SMILES notation for N-butyl-3-(3,4-dimethylphenyl)-1-phenylpyrazole-5-carboxamide?
The canonical SMILES for N-butyl-3-(3,4-dimethylphenyl)-1-phenylpyrazole-5-carboxamide is CCCCNC(=O)c1cc(-c2ccc(C)c(C)c2)nn1-c1ccccc1.
What is the InChIKey of N-butyl-3-(3,4-dimethylphenyl)-1-phenylpyrazole-5-carboxamide?
The InChIKey is NYRUKTBAFGVDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O/c1-4-5-13-23-22(26)21-15-20(18-12-11-16(2)17(3)14-18)24-25(21)19-9-7-6-8-10-19/h6-12,14-15H,4-5,13H2,1-3H3,(H,23,26).
What are the key properties of N-butyl-3-(3,4-dimethylphenyl)-1-phenylpyrazole-5-carboxamide?
N-butyl-3-(3,4-dimethylphenyl)-1-phenylpyrazole-5-carboxamide has a molecular weight of 347.46 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-(3,4-dimethylphenyl)-1-phenylpyrazole-5-carboxamide is sourced from PubChem (CID 4005043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).