3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-N-(4-phenylbutan-2-yl)pyrazole-5-carboxamide

C28H28FN3O — CID 46118981

IUPAC3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-N-(4-phenylbutan-2-yl)pyrazole-5-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NC(C)CCc3ccccc3)n(-c3ccc(F)cc3)n2)cc1C
InChIInChI=1S/C28H28FN3O/c1-19-9-12-23(17-20(19)2)26-18-27(32(31-26)25-15-13-24(29)14-16-25)28(33)30-21(3)10-11-22-7-5-4-6-8-22/h4-9,12-18,21H,10-11H2,1-3H3,(H,30,33)
InChIKeyMCESONPWVKLJPL-UHFFFAOYSA-N
MW441.55 g/mol
LogP6.05
Rot. Bonds7

About 3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-N-(4-phenylbutan-2-yl)pyrazole-5-carboxamide

3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-N-(4-phenylbutan-2-yl)pyrazole-5-carboxamide (PubChem CID 46118981) has the molecular formula C28H28FN3O and a molecular weight of 441.55 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-N-(4-phenylbutan-2-yl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-N-(4-phenylbutan-2-yl)pyrazole-5-carboxamide
PubChem CID46118981
Molecular FormulaC28H28FN3O
Molecular Weight441.55 g/mol
Exact Mass441.22
IUPAC Name3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-N-(4-phenylbutan-2-yl)pyrazole-5-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NC(C)CCc3ccccc3)n(-c3ccc(F)cc3)n2)cc1C
InChIInChI=1S/C28H28FN3O/c1-19-9-12-23(17-20(19)2)26-18-27(32(31-26)25-15-13-24(29)14-16-25)28(33)30-21(3)10-11-22-7-5-4-6-8-22/h4-9,12-18,21H,10-11H2,1-3H3,(H,30,33)
InChIKeyMCESONPWVKLJPL-UHFFFAOYSA-N
XLogP6.05
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.55
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-N-(4-phenylbutan-2-yl)pyrazole-5-carboxamide?
The IUPAC name of 3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-N-(4-phenylbutan-2-yl)pyrazole-5-carboxamide (CID 46118981) is 3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-N-(4-phenylbutan-2-yl)pyrazole-5-carboxamide.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-N-(4-phenylbutan-2-yl)pyrazole-5-carboxamide?
The canonical SMILES for 3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-N-(4-phenylbutan-2-yl)pyrazole-5-carboxamide is Cc1ccc(-c2cc(C(=O)NC(C)CCc3ccccc3)n(-c3ccc(F)cc3)n2)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-N-(4-phenylbutan-2-yl)pyrazole-5-carboxamide?
The InChIKey is MCESONPWVKLJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O/c1-19-9-12-23(17-20(19)2)26-18-27(32(31-26)25-15-13-24(29)14-16-25)28(33)30-21(3)10-11-22-7-5-4-6-8-22/h4-9,12-18,21H,10-11H2,1-3H3,(H,30,33).
What are the key properties of 3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-N-(4-phenylbutan-2-yl)pyrazole-5-carboxamide?
3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-N-(4-phenylbutan-2-yl)pyrazole-5-carboxamide has a molecular weight of 441.55 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-N-(4-phenylbutan-2-yl)pyrazole-5-carboxamide is sourced from PubChem (CID 46118981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).