1-chloro-4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-difluoromethyl]piperidine

C13H18ClF2N3O2S — CID 122430662

IUPAC1-chloro-4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-difluoromethyl]piperidine
SMILESCn1nc(C2CC2)cc1S(=O)(=O)C(F)(F)C1CCN(Cl)CC1
InChIInChI=1S/C13H18ClF2N3O2S/c1-18-12(8-11(17-18)9-2-3-9)22(20,21)13(15,16)10-4-6-19(14)7-5-10/h8-10H,2-7H2,1H3
InChIKeyADETUXFKQWBWRJ-UHFFFAOYSA-N
MW353.82 g/mol
LogP2.53
Rot. Bonds4

About 1-chloro-4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-difluoromethyl]piperidine

1-chloro-4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-difluoromethyl]piperidine (PubChem CID 122430662) has the molecular formula C13H18ClF2N3O2S and a molecular weight of 353.82 g/mol. Its IUPAC name is 1-chloro-4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-difluoromethyl]piperidine.

Molecular Properties

Compound Name1-chloro-4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-difluoromethyl]piperidine
PubChem CID122430662
Molecular FormulaC13H18ClF2N3O2S
Molecular Weight353.82 g/mol
Exact Mass353.08
IUPAC Name1-chloro-4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-difluoromethyl]piperidine
SMILESCn1nc(C2CC2)cc1S(=O)(=O)C(F)(F)C1CCN(Cl)CC1
InChIInChI=1S/C13H18ClF2N3O2S/c1-18-12(8-11(17-18)9-2-3-9)22(20,21)13(15,16)10-4-6-19(14)7-5-10/h8-10H,2-7H2,1H3
InChIKeyADETUXFKQWBWRJ-UHFFFAOYSA-N
XLogP2.53
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.82
LogP ≤ 52.53
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

3-cyclopropyl-1-ethyl-1H-pyrazole-5-sulfonyl chloride
CID 63354299
5-Tert-butyl-3-(difluoromethylsulfonyl)-1-methylpyrazole
CID 118445006
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
(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
4-[(2,5-Dimethylpyrazol-3-yl)sulfonyl-difluoromethyl]piperidine;hydrochloride
CID 122424316
4-[(2,5-Dimethylpyrazol-3-yl)sulfonyl-difluoromethyl]piperidine
CID 122424317
4-[(3-Cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-difluoromethyl]piperidine-1-carboxylic acid
CID 122424409
1-chloro-4-[(1R)-1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine
CID 122430244
1-Chloro-4-[(2,5-dimethylpyrazol-3-yl)sulfonyl-difluoromethyl]piperidine
CID 122430363

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-difluoromethyl]piperidine?
The IUPAC name of 1-chloro-4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-difluoromethyl]piperidine (CID 122430662) is 1-chloro-4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-difluoromethyl]piperidine.
What is the SMILES notation for 1-chloro-4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-difluoromethyl]piperidine?
The canonical SMILES for 1-chloro-4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-difluoromethyl]piperidine is Cn1nc(C2CC2)cc1S(=O)(=O)C(F)(F)C1CCN(Cl)CC1.
What is the InChIKey of 1-chloro-4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-difluoromethyl]piperidine?
The InChIKey is ADETUXFKQWBWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClF2N3O2S/c1-18-12(8-11(17-18)9-2-3-9)22(20,21)13(15,16)10-4-6-19(14)7-5-10/h8-10H,2-7H2,1H3.
What are the key properties of 1-chloro-4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-difluoromethyl]piperidine?
1-chloro-4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-difluoromethyl]piperidine has a molecular weight of 353.82 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-difluoromethyl]piperidine is sourced from PubChem (CID 122430662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).