1-chloro-4-[(2,5-dimethylpyrazol-3-yl)sulfonyl-difluoromethyl]piperidine

C11H16ClF2N3O2S — CID 122430363

IUPAC1-chloro-4-[(2,5-dimethylpyrazol-3-yl)sulfonyl-difluoromethyl]piperidine
SMILESCc1cc(S(=O)(=O)C(F)(F)C2CCN(Cl)CC2)n(C)n1
InChIInChI=1S/C11H16ClF2N3O2S/c1-8-7-10(16(2)15-8)20(18,19)11(13,14)9-3-5-17(12)6-4-9/h7,9H,3-6H2,1-2H3
InChIKeyZGXLPNVCUPAJTI-UHFFFAOYSA-N
MW327.78 g/mol
LogP1.96
Rot. Bonds3

About 1-chloro-4-[(2,5-dimethylpyrazol-3-yl)sulfonyl-difluoromethyl]piperidine

1-chloro-4-[(2,5-dimethylpyrazol-3-yl)sulfonyl-difluoromethyl]piperidine (PubChem CID 122430363) has the molecular formula C11H16ClF2N3O2S and a molecular weight of 327.78 g/mol. Its IUPAC name is 1-chloro-4-[(2,5-dimethylpyrazol-3-yl)sulfonyl-difluoromethyl]piperidine.

Molecular Properties

Compound Name1-chloro-4-[(2,5-dimethylpyrazol-3-yl)sulfonyl-difluoromethyl]piperidine
PubChem CID122430363
Molecular FormulaC11H16ClF2N3O2S
Molecular Weight327.78 g/mol
Exact Mass327.06
IUPAC Name1-chloro-4-[(2,5-dimethylpyrazol-3-yl)sulfonyl-difluoromethyl]piperidine
SMILESCc1cc(S(=O)(=O)C(F)(F)C2CCN(Cl)CC2)n(C)n1
InChIInChI=1S/C11H16ClF2N3O2S/c1-8-7-10(16(2)15-8)20(18,19)11(13,14)9-3-5-17(12)6-4-9/h7,9H,3-6H2,1-2H3
InChIKeyZGXLPNVCUPAJTI-UHFFFAOYSA-N
XLogP1.96
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.78
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

1-Butyl-5-methanesulfonyl-3-(trifluoromethyl)pyrazole
CID 59356394
1-Methyl-5-propan-2-ylsulfonyl-3-(trifluoromethyl)pyrazole
CID 91084070
4-[(5-Cyclopropyl-2-methylpyrazol-3-yl)sulfonyl-difluoromethyl]piperidine;hydrochloride
CID 122424236
4-[(3-Cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-difluoromethyl]piperidine
CID 122424237
4-[1-[3-(Difluoromethyl)-1-methylpyrazol-5-yl]sulfonyl-1-fluoroethyl]piperidine-1-carboxylic acid
CID 122424242
4-[(1R)-1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine-1-carboxylic acid
CID 122424245
4-[1-Fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine-1-carboxylic acid
CID 122424246
4-[[3-(Difluoromethyl)-1-methylpyrazol-5-yl]sulfonyl-fluoromethyl]piperidine-1-carboxylic acid
CID 122424257
4-[[3-(Difluoromethyl)-1-methylpyrazol-5-yl]sulfonylmethyl]piperidine-1-carboxylic acid
CID 122424260
(R)-4-(1-Fluoro-1-((1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl)sulfonyl)ethyl)piperidine hydrochloride
CID 122424292
4-[1-Fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine;hydrochloride
CID 122424294
4-[1-Fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine
CID 122424295

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[(2,5-dimethylpyrazol-3-yl)sulfonyl-difluoromethyl]piperidine?
The IUPAC name of 1-chloro-4-[(2,5-dimethylpyrazol-3-yl)sulfonyl-difluoromethyl]piperidine (CID 122430363) is 1-chloro-4-[(2,5-dimethylpyrazol-3-yl)sulfonyl-difluoromethyl]piperidine.
What is the SMILES notation for 1-chloro-4-[(2,5-dimethylpyrazol-3-yl)sulfonyl-difluoromethyl]piperidine?
The canonical SMILES for 1-chloro-4-[(2,5-dimethylpyrazol-3-yl)sulfonyl-difluoromethyl]piperidine is Cc1cc(S(=O)(=O)C(F)(F)C2CCN(Cl)CC2)n(C)n1.
What is the InChIKey of 1-chloro-4-[(2,5-dimethylpyrazol-3-yl)sulfonyl-difluoromethyl]piperidine?
The InChIKey is ZGXLPNVCUPAJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClF2N3O2S/c1-8-7-10(16(2)15-8)20(18,19)11(13,14)9-3-5-17(12)6-4-9/h7,9H,3-6H2,1-2H3.
What are the key properties of 1-chloro-4-[(2,5-dimethylpyrazol-3-yl)sulfonyl-difluoromethyl]piperidine?
1-chloro-4-[(2,5-dimethylpyrazol-3-yl)sulfonyl-difluoromethyl]piperidine has a molecular weight of 327.78 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[(2,5-dimethylpyrazol-3-yl)sulfonyl-difluoromethyl]piperidine is sourced from PubChem (CID 122430363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).