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

C14H19F2N3O4S — CID 122424409

IUPAC4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-difluoromethyl]piperidine-1-carboxylic acid
SMILESCn1nc(C2CC2)cc1S(=O)(=O)C(F)(F)C1CCN(C(=O)O)CC1
InChIInChI=1S/C14H19F2N3O4S/c1-18-12(8-11(17-18)9-2-3-9)24(22,23)14(15,16)10-4-6-19(7-5-10)13(20)21/h8-10H,2-7H2,1H3,(H,20,21)
InChIKeyIWAAAKQQWUCBCU-UHFFFAOYSA-N
MW363.39 g/mol
LogP2.05
Rot. Bonds4

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

4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-difluoromethyl]piperidine-1-carboxylic acid (PubChem CID 122424409) has the molecular formula C14H19F2N3O4S and a molecular weight of 363.39 g/mol. Its IUPAC name is 4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-difluoromethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-difluoromethyl]piperidine-1-carboxylic acid
PubChem CID122424409
Molecular FormulaC14H19F2N3O4S
Molecular Weight363.39 g/mol
Exact Mass363.11
IUPAC Name4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-difluoromethyl]piperidine-1-carboxylic acid
SMILESCn1nc(C2CC2)cc1S(=O)(=O)C(F)(F)C1CCN(C(=O)O)CC1
InChIInChI=1S/C14H19F2N3O4S/c1-18-12(8-11(17-18)9-2-3-9)24(22,23)14(15,16)10-4-6-19(7-5-10)13(20)21/h8-10H,2-7H2,1H3,(H,20,21)
InChIKeyIWAAAKQQWUCBCU-UHFFFAOYSA-N
XLogP2.05
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-[[1-Methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfanylmethyl]piperidine-1-carboxylic acid
CID 122424251
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
4-[[3-(Difluoromethyl)-1-methylpyrazol-5-yl]sulfanylmethyl]piperidine-1-carboxylic acid
CID 122424288
4-[(1S)-1-fluoro-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylethyl]piperidine-1-carboxylic acid
CID 122424308
4-[Fluoro-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]sulfonylmethyl]piperidine-1-carboxylic acid
CID 122424318
4-[(2,5-Dimethylpyrazol-3-yl)sulfonyl-difluoromethyl]piperidine-1-carboxylic acid
CID 122424363

Frequently Asked Questions

What is the IUPAC name of 4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-difluoromethyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-difluoromethyl]piperidine-1-carboxylic acid (CID 122424409) is 4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-difluoromethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-difluoromethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-difluoromethyl]piperidine-1-carboxylic acid is Cn1nc(C2CC2)cc1S(=O)(=O)C(F)(F)C1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-difluoromethyl]piperidine-1-carboxylic acid?
The InChIKey is IWAAAKQQWUCBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N3O4S/c1-18-12(8-11(17-18)9-2-3-9)24(22,23)14(15,16)10-4-6-19(7-5-10)13(20)21/h8-10H,2-7H2,1H3,(H,20,21).
What are the key properties of 4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-difluoromethyl]piperidine-1-carboxylic acid?
4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-difluoromethyl]piperidine-1-carboxylic acid has a molecular weight of 363.39 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfonyl-difluoromethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 122424409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).