1-[1-(4,4,4-trifluoro-2-methylbutyl)sulfonylpiperidin-3-yl]pyrazole-4-carboxylic acid

C14H20F3N3O4S — CID 131961482

IUPAC1-[1-(4,4,4-trifluoro-2-methylbutyl)sulfonylpiperidin-3-yl]pyrazole-4-carboxylic acid
SMILESCC(CC(F)(F)F)CS(=O)(=O)N1CCCC(n2cc(C(=O)O)cn2)C1
InChIInChI=1S/C14H20F3N3O4S/c1-10(5-14(15,16)17)9-25(23,24)19-4-2-3-12(8-19)20-7-11(6-18-20)13(21)22/h6-7,10,12H,2-5,8-9H2,1H3,(H,21,22)
InChIKeyMIWWSGZPIRISCE-UHFFFAOYSA-N
MW383.39 g/mol
LogP2.14
Rot. Bonds6

About 1-[1-(4,4,4-trifluoro-2-methylbutyl)sulfonylpiperidin-3-yl]pyrazole-4-carboxylic acid

1-[1-(4,4,4-trifluoro-2-methylbutyl)sulfonylpiperidin-3-yl]pyrazole-4-carboxylic acid (PubChem CID 131961482) has the molecular formula C14H20F3N3O4S and a molecular weight of 383.39 g/mol. Its IUPAC name is 1-[1-(4,4,4-trifluoro-2-methylbutyl)sulfonylpiperidin-3-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(4,4,4-trifluoro-2-methylbutyl)sulfonylpiperidin-3-yl]pyrazole-4-carboxylic acid
PubChem CID131961482
Molecular FormulaC14H20F3N3O4S
Molecular Weight383.39 g/mol
Exact Mass383.11
IUPAC Name1-[1-(4,4,4-trifluoro-2-methylbutyl)sulfonylpiperidin-3-yl]pyrazole-4-carboxylic acid
SMILESCC(CC(F)(F)F)CS(=O)(=O)N1CCCC(n2cc(C(=O)O)cn2)C1
InChIInChI=1S/C14H20F3N3O4S/c1-10(5-14(15,16)17)9-25(23,24)19-4-2-3-12(8-19)20-7-11(6-18-20)13(21)22/h6-7,10,12H,2-5,8-9H2,1H3,(H,21,22)
InChIKeyMIWWSGZPIRISCE-UHFFFAOYSA-N
XLogP2.14
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.39
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(2-methylphenyl)sulfonylpiperidin-3-yl]pyrazole-4-carboxylic acid
CID 138044069
1-[1-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperidin-3-yl]pyrazole-4-carboxylic acid
CID 132972667
1-(1-cyclobutylpyrazol-4-yl)-2-methylpropan-1-one
CID 83878117
1-[1-[[6-(2-methylpropyl)-3-pyridinyl]methyl]piperidin-3-yl]pyrazole-4-carboxylic acid
CID 166268316
1-[1-(4-tert-butylcyclohexanecarbonyl)piperidin-3-yl]pyrazole-4-carboxylic acid
CID 86814563
(2S)-2-[(1-cyclohexylpyrazole-4-carbonyl)amino]-3,3-dimethylbutanoic acid
CID 97069985
(2R)-2-[(1-cyclohexylpyrazole-4-carbonyl)amino]-3,3-dimethylbutanoic acid
CID 97069986
1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid
CID 24689706
1-[(3R)-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-3-yl]pyrazole-4-carboxylic acid
CID 97252988
1-[1-(3-methylbenzoyl)piperidin-3-yl]pyrazole-4-carboxylic acid
CID 166193415
1-[(3R)-1-(2-methoxyacetyl)pyrrolidin-3-yl]pyrazole-4-carboxylic acid
CID 95804209
1-(2-methylbutylsulfonyl)piperidin-3-ol
CID 111439844

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4,4,4-trifluoro-2-methylbutyl)sulfonylpiperidin-3-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[1-(4,4,4-trifluoro-2-methylbutyl)sulfonylpiperidin-3-yl]pyrazole-4-carboxylic acid (CID 131961482) is 1-[1-(4,4,4-trifluoro-2-methylbutyl)sulfonylpiperidin-3-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-(4,4,4-trifluoro-2-methylbutyl)sulfonylpiperidin-3-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[1-(4,4,4-trifluoro-2-methylbutyl)sulfonylpiperidin-3-yl]pyrazole-4-carboxylic acid is CC(CC(F)(F)F)CS(=O)(=O)N1CCCC(n2cc(C(=O)O)cn2)C1.
What is the InChIKey of 1-[1-(4,4,4-trifluoro-2-methylbutyl)sulfonylpiperidin-3-yl]pyrazole-4-carboxylic acid?
The InChIKey is MIWWSGZPIRISCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3O4S/c1-10(5-14(15,16)17)9-25(23,24)19-4-2-3-12(8-19)20-7-11(6-18-20)13(21)22/h6-7,10,12H,2-5,8-9H2,1H3,(H,21,22).
What are the key properties of 1-[1-(4,4,4-trifluoro-2-methylbutyl)sulfonylpiperidin-3-yl]pyrazole-4-carboxylic acid?
1-[1-(4,4,4-trifluoro-2-methylbutyl)sulfonylpiperidin-3-yl]pyrazole-4-carboxylic acid has a molecular weight of 383.39 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4,4,4-trifluoro-2-methylbutyl)sulfonylpiperidin-3-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 131961482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).