[1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]-pyrrolidin-1-ylmethanone

C21H20FN3O3S — CID 10645408

IUPAC[1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]-pyrrolidin-1-ylmethanone
SMILESCS(=O)(=O)c1ccc(-c2cc(C(=O)N3CCCC3)nn2-c2ccc(F)cc2)cc1
InChIInChI=1S/C21H20FN3O3S/c1-29(27,28)18-10-4-15(5-11-18)20-14-19(21(26)24-12-2-3-13-24)23-25(20)17-8-6-16(22)7-9-17/h4-11,14H,2-3,12-13H2,1H3
InChIKeyBIRQVHZQDSMVDV-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.32
Rot. Bonds4

About [1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]-pyrrolidin-1-ylmethanone

[1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 10645408) has the molecular formula C21H20FN3O3S and a molecular weight of 413.47 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID10645408
Molecular FormulaC21H20FN3O3S
Molecular Weight413.47 g/mol
Exact Mass413.12
IUPAC Name[1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]-pyrrolidin-1-ylmethanone
SMILESCS(=O)(=O)c1ccc(-c2cc(C(=O)N3CCCC3)nn2-c2ccc(F)cc2)cc1
InChIInChI=1S/C21H20FN3O3S/c1-29(27,28)18-10-4-15(5-11-18)20-14-19(21(26)24-12-2-3-13-24)23-25(20)17-8-6-16(22)7-9-17/h4-11,14H,2-3,12-13H2,1H3
InChIKeyBIRQVHZQDSMVDV-UHFFFAOYSA-N
XLogP3.32
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

DPC 423 derivative, 4
CID 23648140
DPC 423 derivative, 7
CID 23648142
DPC 423 derivative, 8
CID 23648143
[2-(3-Fluorophenyl)-5-methylsulfonylphenyl]-[2-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
CID 118479229
[2-(2-Fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[2-(3-fluorophenyl)-5-methylsulfonylphenyl]methanone
CID 118479452
4-[5-(4-Fluorophenyl)-3-(thiomorpholine-4-carbonyl)pyrazol-1-yl]benzenesulfonamide
CID 155517041
4-[5-(4-Fluorophenyl)-3-(morpholine-4-carbonyl)pyrazol-1-yl]benzenesulfonamide
CID 155519294
2-[4-[(1R)-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetic acid
CID 155526686
4-[3-(Thiomorpholine-4-carbonyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzenesulfonamide
CID 155528880
4-[5-(4-Methylphenyl)-3-(thiomorpholine-4-carbonyl)pyrazol-1-yl]benzenesulfonamide
CID 155539820
4-[5-(3-Fluorophenyl)-3-(morpholine-4-carbonyl)pyrazol-1-yl]benzenesulfonamide
CID 155542855
4-[5-(3-Fluorophenyl)-3-(thiomorpholine-4-carbonyl)pyrazol-1-yl]benzenesulfonamide
CID 155545220

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]-pyrrolidin-1-ylmethanone (CID 10645408) is [1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]-pyrrolidin-1-ylmethanone is CS(=O)(=O)c1ccc(-c2cc(C(=O)N3CCCC3)nn2-c2ccc(F)cc2)cc1.
What is the InChIKey of [1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is BIRQVHZQDSMVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3S/c1-29(27,28)18-10-4-15(5-11-18)20-14-19(21(26)24-12-2-3-13-24)23-25(20)17-8-6-16(22)7-9-17/h4-11,14H,2-3,12-13H2,1H3.
What are the key properties of [1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]-pyrrolidin-1-ylmethanone?
[1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 413.47 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 10645408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).