4-benzyl-1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonylpiperidine

C17H21F2N3O2S — CID 19614753

IUPAC4-benzyl-1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonylpiperidine
SMILESCc1nn(C(F)F)cc1S(=O)(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C17H21F2N3O2S/c1-13-16(12-22(20-13)17(18)19)25(23,24)21-9-7-15(8-10-21)11-14-5-3-2-4-6-14/h2-6,12,15,17H,7-11H2,1H3
InChIKeyGQABAGUMPSPFTC-UHFFFAOYSA-N
MW369.44 g/mol
LogP3.23
Rot. Bonds5

About 4-benzyl-1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonylpiperidine

4-benzyl-1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonylpiperidine (PubChem CID 19614753) has the molecular formula C17H21F2N3O2S and a molecular weight of 369.44 g/mol. Its IUPAC name is 4-benzyl-1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonylpiperidine.

Molecular Properties

Compound Name4-benzyl-1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonylpiperidine
PubChem CID19614753
Molecular FormulaC17H21F2N3O2S
Molecular Weight369.44 g/mol
Exact Mass369.13
IUPAC Name4-benzyl-1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonylpiperidine
SMILESCc1nn(C(F)F)cc1S(=O)(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C17H21F2N3O2S/c1-13-16(12-22(20-13)17(18)19)25(23,24)21-9-7-15(8-10-21)11-14-5-3-2-4-6-14/h2-6,12,15,17H,7-11H2,1H3
InChIKeyGQABAGUMPSPFTC-UHFFFAOYSA-N
XLogP3.23
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4R,6R)-4,6-di(propan-2-yl)-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine
CID 46883804
1-ethyl-N-[2-(trifluoromethyl)phenyl]-1H-pyrazole-4-sulfonamide
CID 1510182
N-[(E)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-4-methylbenzenesulfonamide
CID 6874488
1-[(4aS)-6-(benzenesulfonyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-N,N-dimethylmethanamine
CID 11525591
1-[(4aS)-1-(4-fluorophenyl)-6-(4-fluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-N,N-dimethylmethanamine
CID 11533163
1-(4-Fluorophenyl)-4a-[(4-fluorophenyl)methyl]-6-(4-fluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 44454503
(4aS)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4a-methyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 44454504
(4aS)-1-(4-fluorophenyl)-4a-methyl-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 44454537
6-(Benzenesulfonyl)-1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 44454540
(4aS)-1-(4-fluorophenyl)-4a-methyl-6-(2-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 44454567
(4aS)-1-(4-fluorophenyl)-4a-methyl-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[3,4-g]isoquinoline
CID 44454870
(4aS)-1-(4-fluorophenyl)-6-(4-fluorophenyl)sulfonyl-4a-methyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 44454938

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonylpiperidine?
The IUPAC name of 4-benzyl-1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonylpiperidine (CID 19614753) is 4-benzyl-1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonylpiperidine.
What is the SMILES notation for 4-benzyl-1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonylpiperidine?
The canonical SMILES for 4-benzyl-1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonylpiperidine is Cc1nn(C(F)F)cc1S(=O)(=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 4-benzyl-1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonylpiperidine?
The InChIKey is GQABAGUMPSPFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N3O2S/c1-13-16(12-22(20-13)17(18)19)25(23,24)21-9-7-15(8-10-21)11-14-5-3-2-4-6-14/h2-6,12,15,17H,7-11H2,1H3.
What are the key properties of 4-benzyl-1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonylpiperidine?
4-benzyl-1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonylpiperidine has a molecular weight of 369.44 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonylpiperidine is sourced from PubChem (CID 19614753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).