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

C26H24FN3O — CID 42754966

IUPAC3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NCCc3ccccc3)n(-c3ccc(F)cc3)n2)cc1C
InChIInChI=1S/C26H24FN3O/c1-18-8-9-21(16-19(18)2)24-17-25(30(29-24)23-12-10-22(27)11-13-23)26(31)28-15-14-20-6-4-3-5-7-20/h3-13,16-17H,14-15H2,1-2H3,(H,28,31)
InChIKeyZYMJJOLDIDHPSD-UHFFFAOYSA-N
MW413.50 g/mol
LogP5.27
Rot. Bonds6

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

3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide (PubChem CID 42754966) has the molecular formula C26H24FN3O and a molecular weight of 413.50 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide
PubChem CID42754966
Molecular FormulaC26H24FN3O
Molecular Weight413.50 g/mol
Exact Mass413.19
IUPAC Name3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NCCc3ccccc3)n(-c3ccc(F)cc3)n2)cc1C
InChIInChI=1S/C26H24FN3O/c1-18-8-9-21(16-19(18)2)24-17-25(30(29-24)23-12-10-22(27)11-13-23)26(31)28-15-14-20-6-4-3-5-7-20/h3-13,16-17H,14-15H2,1-2H3,(H,28,31)
InChIKeyZYMJJOLDIDHPSD-UHFFFAOYSA-N
XLogP5.27
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.50
LogP ≤ 55.27
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-(2-phenylethyl)pyrazole-5-carboxamide?
The IUPAC name of 3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide (CID 42754966) is 3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide?
The canonical SMILES for 3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide is Cc1ccc(-c2cc(C(=O)NCCc3ccccc3)n(-c3ccc(F)cc3)n2)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide?
The InChIKey is ZYMJJOLDIDHPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O/c1-18-8-9-21(16-19(18)2)24-17-25(30(29-24)23-12-10-22(27)11-13-23)26(31)28-15-14-20-6-4-3-5-7-20/h3-13,16-17H,14-15H2,1-2H3,(H,28,31).
What are the key properties of 3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide?
3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide has a molecular weight of 413.50 g/mol, XLogP of 5.27, 6 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-(2-phenylethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 42754966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).