1-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]-2-cyclobutylethanone

C24H24ClF4N3O2 — CID 154636149

IUPAC1-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]-2-cyclobutylethanone
SMILESCC(C)(O)Cn1ncc(-c2[nH]cc(-c3c(F)cccc3Cl)c2C(=O)CC2CCC2)c1C(F)(F)F
InChIInChI=1S/C24H24ClF4N3O2/c1-23(2,34)12-32-22(24(27,28)29)15(11-31-32)21-20(18(33)9-13-5-3-6-13)14(10-30-21)19-16(25)7-4-8-17(19)26/h4,7-8,10-11,13,30,34H,3,5-6,9,12H2,1-2H3
InChIKeyZXPVFTZTZPHFHY-UHFFFAOYSA-N
MW497.92 g/mol
LogP6.50
Rot. Bonds7

About 1-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]-2-cyclobutylethanone

1-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]-2-cyclobutylethanone (PubChem CID 154636149) has the molecular formula C24H24ClF4N3O2 and a molecular weight of 497.92 g/mol. Its IUPAC name is 1-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]-2-cyclobutylethanone.

Molecular Properties

Compound Name1-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]-2-cyclobutylethanone
PubChem CID154636149
Molecular FormulaC24H24ClF4N3O2
Molecular Weight497.92 g/mol
Exact Mass497.15
IUPAC Name1-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]-2-cyclobutylethanone
SMILESCC(C)(O)Cn1ncc(-c2[nH]cc(-c3c(F)cccc3Cl)c2C(=O)CC2CCC2)c1C(F)(F)F
InChIInChI=1S/C24H24ClF4N3O2/c1-23(2,34)12-32-22(24(27,28)29)15(11-31-32)21-20(18(33)9-13-5-3-6-13)14(10-30-21)19-16(25)7-4-8-17(19)26/h4,7-8,10-11,13,30,34H,3,5-6,9,12H2,1-2H3
InChIKeyZXPVFTZTZPHFHY-UHFFFAOYSA-N
XLogP6.50
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.92
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-[1-(2-methoxyethyl)pyrazol-4-yl]ethanone
CID 148323473
1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethanone
CID 148578222
4-(2-Chloro-6-fluorophenyl)-1-cyclopentyl-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]pyrrole-3-carboxamide
CID 154636047
1-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]ethanone
CID 154636069
ethyl 4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate
CID 154636072
1-[4-(2-chloro-6-fluorophenyl)-2-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]-2-methoxyethanone
CID 154636079
4-(2-Chloro-6-fluorophenyl)-1-cyclobutyl-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]pyrrole-3-carboxamide
CID 154636089
1-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]-2-methoxyethanone
CID 154636116
4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylic acid
CID 154636126
4-(2-chloro-6-fluorophenyl)-1-cyclopentyl-2-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]pyrrole-3-carboxamide
CID 154636133
4-(2-chloro-6-fluorophenyl)-2-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylic acid
CID 154636166
4-(2-chlorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylic acid
CID 154636168

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]-2-cyclobutylethanone?
The IUPAC name of 1-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]-2-cyclobutylethanone (CID 154636149) is 1-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]-2-cyclobutylethanone.
What is the SMILES notation for 1-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]-2-cyclobutylethanone?
The canonical SMILES for 1-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]-2-cyclobutylethanone is CC(C)(O)Cn1ncc(-c2[nH]cc(-c3c(F)cccc3Cl)c2C(=O)CC2CCC2)c1C(F)(F)F.
What is the InChIKey of 1-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]-2-cyclobutylethanone?
The InChIKey is ZXPVFTZTZPHFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF4N3O2/c1-23(2,34)12-32-22(24(27,28)29)15(11-31-32)21-20(18(33)9-13-5-3-6-13)14(10-30-21)19-16(25)7-4-8-17(19)26/h4,7-8,10-11,13,30,34H,3,5-6,9,12H2,1-2H3.
What are the key properties of 1-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]-2-cyclobutylethanone?
1-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]-2-cyclobutylethanone has a molecular weight of 497.92 g/mol, XLogP of 6.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]-2-cyclobutylethanone is sourced from PubChem (CID 154636149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).