4-tert-butyl-N-[3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylpyrazol-5-yl]benzamide

C32H31FN4O — CID 2323868

IUPAC4-tert-butyl-N-[3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylpyrazol-5-yl]benzamide
SMILESCc1cc(-c2cc(NC(=O)c3ccc(C(C)(C)C)cc3)n(-c3ccccc3)n2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C32H31FN4O/c1-21-19-28(22(2)36(21)26-17-15-25(33)16-18-26)29-20-30(37(35-29)27-9-7-6-8-10-27)34-31(38)23-11-13-24(14-12-23)32(3,4)5/h6-20H,1-5H3,(H,34,38)
InChIKeyCGEPISLEZVJGOZ-UHFFFAOYSA-N
MW506.63 g/mol
LogP7.64
Rot. Bonds5

About 4-tert-butyl-N-[3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylpyrazol-5-yl]benzamide

4-tert-butyl-N-[3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylpyrazol-5-yl]benzamide (PubChem CID 2323868) has the molecular formula C32H31FN4O and a molecular weight of 506.63 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylpyrazol-5-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylpyrazol-5-yl]benzamide
PubChem CID2323868
Molecular FormulaC32H31FN4O
Molecular Weight506.63 g/mol
Exact Mass506.25
IUPAC Name4-tert-butyl-N-[3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylpyrazol-5-yl]benzamide
SMILESCc1cc(-c2cc(NC(=O)c3ccc(C(C)(C)C)cc3)n(-c3ccccc3)n2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C32H31FN4O/c1-21-19-28(22(2)36(21)26-17-15-25(33)16-18-26)29-20-30(37(35-29)27-9-7-6-8-10-27)34-31(38)23-11-13-24(14-12-23)32(3,4)5/h6-20H,1-5H3,(H,34,38)
InChIKeyCGEPISLEZVJGOZ-UHFFFAOYSA-N
XLogP7.64
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.63
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

N-[3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylpyrazol-5-yl]furan-2-carboxamide
CID 2323889
4-bromo-N-[3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylpyrazol-5-yl]benzamide
CID 2323874
4-fluoro-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]benzamide
CID 46087927
4-chloro-N-[[3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylpyrazol-5-yl]carbamothioyl]benzamide
CID 2324540
4-tert-butyl-N-[3-(4-chlorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]benzamide
CID 46087774
4-tert-butyl-N-(5-methyl-1-phenylpyrazol-3-yl)benzamide
CID 46107065
N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-4-methyl-3-methylsulfonylbenzamide
CID 47047157
N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-3-methylbenzamide
CID 112805726
N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 43072206
4-tert-butyl-N-[2-[(4-fluorobenzoyl)amino]phenyl]benzamide
CID 10500600
N-(1,3-diphenylpyrazol-5-yl)-2,5-difluorobenzamide
CID 11383259
N-[3-(2-methoxyphenyl)-1-(4-methylphenyl)pyrazol-5-yl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 112833487

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylpyrazol-5-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylpyrazol-5-yl]benzamide (CID 2323868) is 4-tert-butyl-N-[3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylpyrazol-5-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylpyrazol-5-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylpyrazol-5-yl]benzamide is Cc1cc(-c2cc(NC(=O)c3ccc(C(C)(C)C)cc3)n(-c3ccccc3)n2)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of 4-tert-butyl-N-[3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylpyrazol-5-yl]benzamide?
The InChIKey is CGEPISLEZVJGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN4O/c1-21-19-28(22(2)36(21)26-17-15-25(33)16-18-26)29-20-30(37(35-29)27-9-7-6-8-10-27)34-31(38)23-11-13-24(14-12-23)32(3,4)5/h6-20H,1-5H3,(H,34,38).
What are the key properties of 4-tert-butyl-N-[3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylpyrazol-5-yl]benzamide?
4-tert-butyl-N-[3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylpyrazol-5-yl]benzamide has a molecular weight of 506.63 g/mol, XLogP of 7.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylpyrazol-5-yl]benzamide is sourced from PubChem (CID 2323868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).