[5-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-1H-pyrazol-4-yl]-pyrrolidin-1-ylmethanone

C19H22F2N4O3S — CID 110082908

IUPAC[5-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-1H-pyrazol-4-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cn[nH]c1C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1)N1CCCC1
InChIInChI=1S/C19H22F2N4O3S/c20-16-4-3-14(11-17(16)21)29(27,28)25-9-5-13(6-10-25)18-15(12-22-23-18)19(26)24-7-1-2-8-24/h3-4,11-13H,1-2,5-10H2,(H,22,23)
InChIKeyBAMUBZJJTHXNNR-UHFFFAOYSA-N
MW424.47 g/mol
LogP2.49
Rot. Bonds4

About [5-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-1H-pyrazol-4-yl]-pyrrolidin-1-ylmethanone

[5-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-1H-pyrazol-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 110082908) has the molecular formula C19H22F2N4O3S and a molecular weight of 424.47 g/mol. Its IUPAC name is [5-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-1H-pyrazol-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[5-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-1H-pyrazol-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID110082908
Molecular FormulaC19H22F2N4O3S
Molecular Weight424.47 g/mol
Exact Mass424.14
IUPAC Name[5-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-1H-pyrazol-4-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cn[nH]c1C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1)N1CCCC1
InChIInChI=1S/C19H22F2N4O3S/c20-16-4-3-14(11-17(16)21)29(27,28)25-9-5-13(6-10-25)18-15(12-22-23-18)19(26)24-7-1-2-8-24/h3-4,11-13H,1-2,5-10H2,(H,22,23)
InChIKeyBAMUBZJJTHXNNR-UHFFFAOYSA-N
XLogP2.49
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(benzenesulfonyl)piperazin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone
CID 17412557
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CID 91913356
N,N-Dimethyl-3-[1-(4-methylbenzenesulfonyl)piperidin-4-YL]-1H-pyrazole-4-carboxamide
CID 92557990
5-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-N,N-dimethyl-1H-pyrazole-4-carboxamide
CID 92605965
3-[1-(3-Chlorobenzenesulfonyl)piperidin-4-YL]-N,N-dimethyl-1H-pyrazole-4-carboxamide
CID 92605971
5-[1-(benzenesulfonyl)piperidin-4-yl]-N,N-dimethyl-1H-pyrazole-4-carboxamide
CID 92605973
5-[1-(benzenesulfonyl)-4-methylpiperidin-4-yl]-1H-pyrazole-4-carboxamide
CID 95848734
N,N-Dimethyl-3-[1-(4-methylbenzenesulfonyl)piperidin-3-YL]-1H-pyrazole-4-carboxamide
CID 110247163
5-[1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-N-methyl-1H-pyrazole-4-carboxamide
CID 118740164
(3-phenyl-1-pyrrolidinyl)[5-(4-piperidyl)-1H-pyrazol-4-yl]methanone
CID 20918592
4-{[3-(1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}benzenesulfonamide
CID 56738390
[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of [5-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-1H-pyrazol-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [5-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-1H-pyrazol-4-yl]-pyrrolidin-1-ylmethanone (CID 110082908) is [5-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-1H-pyrazol-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [5-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-1H-pyrazol-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [5-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-1H-pyrazol-4-yl]-pyrrolidin-1-ylmethanone is O=C(c1cn[nH]c1C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1)N1CCCC1.
What is the InChIKey of [5-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-1H-pyrazol-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is BAMUBZJJTHXNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N4O3S/c20-16-4-3-14(11-17(16)21)29(27,28)25-9-5-13(6-10-25)18-15(12-22-23-18)19(26)24-7-1-2-8-24/h3-4,11-13H,1-2,5-10H2,(H,22,23).
What are the key properties of [5-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-1H-pyrazol-4-yl]-pyrrolidin-1-ylmethanone?
[5-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-1H-pyrazol-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 424.47 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]-1H-pyrazol-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 110082908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).