[2-(4-fluorophenyl)-5-methylsulfonylphenyl]-[4-(4-pyrazol-1-ylphenyl)piperazin-1-yl]methanone

C27H25FN4O3S — CID 11854808

IUPAC[2-(4-fluorophenyl)-5-methylsulfonylphenyl]-[4-(4-pyrazol-1-ylphenyl)piperazin-1-yl]methanone
SMILESCS(=O)(=O)c1ccc(-c2ccc(F)cc2)c(C(=O)N2CCN(c3ccc(-n4cccn4)cc3)CC2)c1
InChIInChI=1S/C27H25FN4O3S/c1-36(34,35)24-11-12-25(20-3-5-21(28)6-4-20)26(19-24)27(33)31-17-15-30(16-18-31)22-7-9-23(10-8-22)32-14-2-13-29-32/h2-14,19H,15-18H2,1H3
InChIKeyYPNMPKFBYQVUEU-UHFFFAOYSA-N
MW504.59 g/mol
LogP4.04
Rot. Bonds5

About [2-(4-fluorophenyl)-5-methylsulfonylphenyl]-[4-(4-pyrazol-1-ylphenyl)piperazin-1-yl]methanone

[2-(4-fluorophenyl)-5-methylsulfonylphenyl]-[4-(4-pyrazol-1-ylphenyl)piperazin-1-yl]methanone (PubChem CID 11854808) has the molecular formula C27H25FN4O3S and a molecular weight of 504.59 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-5-methylsulfonylphenyl]-[4-(4-pyrazol-1-ylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-5-methylsulfonylphenyl]-[4-(4-pyrazol-1-ylphenyl)piperazin-1-yl]methanone
PubChem CID11854808
Molecular FormulaC27H25FN4O3S
Molecular Weight504.59 g/mol
Exact Mass504.16
IUPAC Name[2-(4-fluorophenyl)-5-methylsulfonylphenyl]-[4-(4-pyrazol-1-ylphenyl)piperazin-1-yl]methanone
SMILESCS(=O)(=O)c1ccc(-c2ccc(F)cc2)c(C(=O)N2CCN(c3ccc(-n4cccn4)cc3)CC2)c1
InChIInChI=1S/C27H25FN4O3S/c1-36(34,35)24-11-12-25(20-3-5-21(28)6-4-20)26(19-24)27(33)31-17-15-30(16-18-31)22-7-9-23(10-8-22)32-14-2-13-29-32/h2-14,19H,15-18H2,1H3
InChIKeyYPNMPKFBYQVUEU-UHFFFAOYSA-N
XLogP4.04
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)-N-[(4-methylsulfonylphenyl)methyl]indazole-4-carboxamide
CID 44468570
1-(4-fluorophenyl)-N-[(3-methylsulfonylphenyl)methyl]indazole-4-carboxamide
CID 44468708
1-(4-fluorophenyl)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]indazole-4-carboxamide
CID 44470374
[2-(3-Fluorophenyl)-5-methylsulfonylphenyl]-[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
CID 118479034
[2-(3-Fluorophenyl)-5-methylsulfonylphenyl]-[2-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
CID 118479229
[2-(4,4-Difluoropiperidin-1-yl)-5-methylsulfonylphenyl]-[2-(2-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
CID 118479293
[2-(2-Fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[2-(3-fluorophenyl)-5-methylsulfonylphenyl]methanone
CID 118479452
N-methyl-3-[methyl-(4-methylphenyl)sulfamoyl]-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 16322478
N-methyl-3-[methyl(phenyl)sulfamoyl]-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 16323468
3-[(2-fluorophenyl)sulfamoyl]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 16323473
[4-(2,4-Difluorophenyl)sulfonylpiperazin-1-yl]-[4-(5-methylpyrazol-1-yl)phenyl]methanone
CID 31425892
(3-Methylsulfonylphenyl)-(3-pyrazol-1-ylpiperidin-1-yl)methanone
CID 53551175

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-5-methylsulfonylphenyl]-[4-(4-pyrazol-1-ylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [2-(4-fluorophenyl)-5-methylsulfonylphenyl]-[4-(4-pyrazol-1-ylphenyl)piperazin-1-yl]methanone (CID 11854808) is [2-(4-fluorophenyl)-5-methylsulfonylphenyl]-[4-(4-pyrazol-1-ylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-(4-fluorophenyl)-5-methylsulfonylphenyl]-[4-(4-pyrazol-1-ylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [2-(4-fluorophenyl)-5-methylsulfonylphenyl]-[4-(4-pyrazol-1-ylphenyl)piperazin-1-yl]methanone is CS(=O)(=O)c1ccc(-c2ccc(F)cc2)c(C(=O)N2CCN(c3ccc(-n4cccn4)cc3)CC2)c1.
What is the InChIKey of [2-(4-fluorophenyl)-5-methylsulfonylphenyl]-[4-(4-pyrazol-1-ylphenyl)piperazin-1-yl]methanone?
The InChIKey is YPNMPKFBYQVUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O3S/c1-36(34,35)24-11-12-25(20-3-5-21(28)6-4-20)26(19-24)27(33)31-17-15-30(16-18-31)22-7-9-23(10-8-22)32-14-2-13-29-32/h2-14,19H,15-18H2,1H3.
What are the key properties of [2-(4-fluorophenyl)-5-methylsulfonylphenyl]-[4-(4-pyrazol-1-ylphenyl)piperazin-1-yl]methanone?
[2-(4-fluorophenyl)-5-methylsulfonylphenyl]-[4-(4-pyrazol-1-ylphenyl)piperazin-1-yl]methanone has a molecular weight of 504.59 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-5-methylsulfonylphenyl]-[4-(4-pyrazol-1-ylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 11854808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).