5-[3-(trifluoromethyl)piperidin-1-yl]sulfonyl-1H-pyrazole-4-carboxylic acid

C10H12F3N3O4S — CID 60917879

IUPAC5-[3-(trifluoromethyl)piperidin-1-yl]sulfonyl-1H-pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn[nH]c1S(=O)(=O)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C10H12F3N3O4S/c11-10(12,13)6-2-1-3-16(5-6)21(19,20)8-7(9(17)18)4-14-15-8/h4,6H,1-3,5H2,(H,14,15)(H,17,18)
InChIKeyJPNRFMZZKQLNDK-UHFFFAOYSA-N
MW327.28 g/mol
LogP1.07
Rot. Bonds3

About 5-[3-(trifluoromethyl)piperidin-1-yl]sulfonyl-1H-pyrazole-4-carboxylic acid

5-[3-(trifluoromethyl)piperidin-1-yl]sulfonyl-1H-pyrazole-4-carboxylic acid (PubChem CID 60917879) has the molecular formula C10H12F3N3O4S and a molecular weight of 327.28 g/mol. Its IUPAC name is 5-[3-(trifluoromethyl)piperidin-1-yl]sulfonyl-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[3-(trifluoromethyl)piperidin-1-yl]sulfonyl-1H-pyrazole-4-carboxylic acid
PubChem CID60917879
Molecular FormulaC10H12F3N3O4S
Molecular Weight327.28 g/mol
Exact Mass327.05
IUPAC Name5-[3-(trifluoromethyl)piperidin-1-yl]sulfonyl-1H-pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn[nH]c1S(=O)(=O)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C10H12F3N3O4S/c11-10(12,13)6-2-1-3-16(5-6)21(19,20)8-7(9(17)18)4-14-15-8/h4,6H,1-3,5H2,(H,14,15)(H,17,18)
InChIKeyJPNRFMZZKQLNDK-UHFFFAOYSA-N
XLogP1.07
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.28
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(trifluoromethyl)piperidin-1-yl]sulfonyl-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 5-[3-(trifluoromethyl)piperidin-1-yl]sulfonyl-1H-pyrazole-4-carboxylic acid (CID 60917879) is 5-[3-(trifluoromethyl)piperidin-1-yl]sulfonyl-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[3-(trifluoromethyl)piperidin-1-yl]sulfonyl-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 5-[3-(trifluoromethyl)piperidin-1-yl]sulfonyl-1H-pyrazole-4-carboxylic acid is O=C(O)c1cn[nH]c1S(=O)(=O)N1CCCC(C(F)(F)F)C1.
What is the InChIKey of 5-[3-(trifluoromethyl)piperidin-1-yl]sulfonyl-1H-pyrazole-4-carboxylic acid?
The InChIKey is JPNRFMZZKQLNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O4S/c11-10(12,13)6-2-1-3-16(5-6)21(19,20)8-7(9(17)18)4-14-15-8/h4,6H,1-3,5H2,(H,14,15)(H,17,18).
What are the key properties of 5-[3-(trifluoromethyl)piperidin-1-yl]sulfonyl-1H-pyrazole-4-carboxylic acid?
5-[3-(trifluoromethyl)piperidin-1-yl]sulfonyl-1H-pyrazole-4-carboxylic acid has a molecular weight of 327.28 g/mol, XLogP of 1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(trifluoromethyl)piperidin-1-yl]sulfonyl-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 60917879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).