1-(3,4-difluorophenyl)sulfonyl-4-(4-phenyl-1H-pyrazol-5-yl)piperidine

C20H19F2N3O2S — CID 42431305

IUPAC1-(3,4-difluorophenyl)sulfonyl-4-(4-phenyl-1H-pyrazol-5-yl)piperidine
SMILESO=S(=O)(c1ccc(F)c(F)c1)N1CCC(c2[nH]ncc2-c2ccccc2)CC1
InChIInChI=1S/C20H19F2N3O2S/c21-18-7-6-16(12-19(18)22)28(26,27)25-10-8-15(9-11-25)20-17(13-23-24-20)14-4-2-1-3-5-14/h1-7,12-13,15H,8-11H2,(H,23,24)
InChIKeyXTRAWHZINXJBCM-UHFFFAOYSA-N
MW403.45 g/mol
LogP3.92
Rot. Bonds4

About 1-(3,4-difluorophenyl)sulfonyl-4-(4-phenyl-1H-pyrazol-5-yl)piperidine

1-(3,4-difluorophenyl)sulfonyl-4-(4-phenyl-1H-pyrazol-5-yl)piperidine (PubChem CID 42431305) has the molecular formula C20H19F2N3O2S and a molecular weight of 403.45 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)sulfonyl-4-(4-phenyl-1H-pyrazol-5-yl)piperidine.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)sulfonyl-4-(4-phenyl-1H-pyrazol-5-yl)piperidine
PubChem CID42431305
Molecular FormulaC20H19F2N3O2S
Molecular Weight403.45 g/mol
Exact Mass403.12
IUPAC Name1-(3,4-difluorophenyl)sulfonyl-4-(4-phenyl-1H-pyrazol-5-yl)piperidine
SMILESO=S(=O)(c1ccc(F)c(F)c1)N1CCC(c2[nH]ncc2-c2ccccc2)CC1
InChIInChI=1S/C20H19F2N3O2S/c21-18-7-6-16(12-19(18)22)28(26,27)25-10-8-15(9-11-25)20-17(13-23-24-20)14-4-2-1-3-5-14/h1-7,12-13,15H,8-11H2,(H,23,24)
InChIKeyXTRAWHZINXJBCM-UHFFFAOYSA-N
XLogP3.92
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-Cyclopropyl-5-(4-fluorophenyl)sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline
CID 24865253
4-Cyclopropyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,3-c]quinoline
CID 45485450
CID 45487146
CID 45487146
(4R,6R)-4,6-di(propan-2-yl)-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine
CID 46883804
(4R,6S)-4-cyclopropyl-7,7-difluoro-6-methyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridine
CID 46890816
7,7-difluoro-4-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]sulfonyl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridine
CID 46890820
(1S,8R)-13-fluoro-15-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene
CID 71552168
(4R)-4-cyclopropyl-7,8-difluoro-5-(4-fluorophenyl)sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline
CID 71746395
(4R)-4-cyclopropyl-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4-dihydropyrazolo[4,5-c]quinoline
CID 71746397
5-(4-chloro-benzenesulfonyl)-6-phenyl-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine
CID 16730389
6-Benzyl-5-(4-chlorophenylsulfonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine
CID 16730390
5-(4-Chlorophenylsulfonyl)-6-(4-fluorophenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine
CID 16730476

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)sulfonyl-4-(4-phenyl-1H-pyrazol-5-yl)piperidine?
The IUPAC name of 1-(3,4-difluorophenyl)sulfonyl-4-(4-phenyl-1H-pyrazol-5-yl)piperidine (CID 42431305) is 1-(3,4-difluorophenyl)sulfonyl-4-(4-phenyl-1H-pyrazol-5-yl)piperidine.
What is the SMILES notation for 1-(3,4-difluorophenyl)sulfonyl-4-(4-phenyl-1H-pyrazol-5-yl)piperidine?
The canonical SMILES for 1-(3,4-difluorophenyl)sulfonyl-4-(4-phenyl-1H-pyrazol-5-yl)piperidine is O=S(=O)(c1ccc(F)c(F)c1)N1CCC(c2[nH]ncc2-c2ccccc2)CC1.
What is the InChIKey of 1-(3,4-difluorophenyl)sulfonyl-4-(4-phenyl-1H-pyrazol-5-yl)piperidine?
The InChIKey is XTRAWHZINXJBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N3O2S/c21-18-7-6-16(12-19(18)22)28(26,27)25-10-8-15(9-11-25)20-17(13-23-24-20)14-4-2-1-3-5-14/h1-7,12-13,15H,8-11H2,(H,23,24).
What are the key properties of 1-(3,4-difluorophenyl)sulfonyl-4-(4-phenyl-1H-pyrazol-5-yl)piperidine?
1-(3,4-difluorophenyl)sulfonyl-4-(4-phenyl-1H-pyrazol-5-yl)piperidine has a molecular weight of 403.45 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)sulfonyl-4-(4-phenyl-1H-pyrazol-5-yl)piperidine is sourced from PubChem (CID 42431305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).