1-[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]pyrazole-4-carboxylic acid

C13H16F3N3O3 — CID 75516503

IUPAC1-[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(C2CCCN(C(=O)CCC(F)(F)F)C2)c1
InChIInChI=1S/C13H16F3N3O3/c14-13(15,16)4-3-11(20)18-5-1-2-10(8-18)19-7-9(6-17-19)12(21)22/h6-7,10H,1-5,8H2,(H,21,22)
InChIKeyXAKTXRTXRPAXPZ-UHFFFAOYSA-N
MW319.28 g/mol
LogP2.09
Rot. Bonds4

About 1-[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]pyrazole-4-carboxylic acid

1-[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]pyrazole-4-carboxylic acid (PubChem CID 75516503) has the molecular formula C13H16F3N3O3 and a molecular weight of 319.28 g/mol. Its IUPAC name is 1-[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]pyrazole-4-carboxylic acid
PubChem CID75516503
Molecular FormulaC13H16F3N3O3
Molecular Weight319.28 g/mol
Exact Mass319.11
IUPAC Name1-[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(C2CCCN(C(=O)CCC(F)(F)F)C2)c1
InChIInChI=1S/C13H16F3N3O3/c14-13(15,16)4-3-11(20)18-5-1-2-10(8-18)19-7-9(6-17-19)12(21)22/h6-7,10H,1-5,8H2,(H,21,22)
InChIKeyXAKTXRTXRPAXPZ-UHFFFAOYSA-N
XLogP2.09
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyclohexyl-1H-pyrazole-4-carboxylic acid
CID 51491571
1-(1-((tert-butoxy)carbonyl)piperidin-4-yl)-1H-pyrazole-4-carboxylic acid
CID 53485897
1-(1-((tert-butoxy)carbonyl)piperidin-3-yl)-1H-pyrazole-4-carboxylic acid
CID 71255768
1-(piperidin-3-yl)-1H-pyrazole-4-carboxylic acid hydrochloride
CID 75425888
1-(3-Fluorocyclopentyl)-1H-pyrazole-4-carboxylic acid
CID 84733603
1-(3,3-Difluorocyclopentyl)-1H-pyrazole-4-carboxylic acid
CID 84734969
(4S)-3,3-difluoro-4-(4-formylpyrazol-1-yl)piperidine-1-carboxylic acid
CID 139535640
3,3-Difluoro-4-(4-formylpyrazol-1-yl)piperidine-1-carboxylic acid
CID 139535641
1-(3,3-Difluoropiperidin-4-yl)pyrazole-4-carboxylic acid;hydrochloride
CID 155194705
1-[(1R,2R)-2-fluorocyclopentyl]pyrazole-4-carboxylic acid
CID 157048126
1-[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrazole-4-carboxylic acid
CID 54962209
1-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-4-(trifluoromethyl)piperidine
CID 70761604

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]pyrazole-4-carboxylic acid (CID 75516503) is 1-[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]pyrazole-4-carboxylic acid is O=C(O)c1cnn(C2CCCN(C(=O)CCC(F)(F)F)C2)c1.
What is the InChIKey of 1-[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]pyrazole-4-carboxylic acid?
The InChIKey is XAKTXRTXRPAXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O3/c14-13(15,16)4-3-11(20)18-5-1-2-10(8-18)19-7-9(6-17-19)12(21)22/h6-7,10H,1-5,8H2,(H,21,22).
What are the key properties of 1-[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]pyrazole-4-carboxylic acid?
1-[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]pyrazole-4-carboxylic acid has a molecular weight of 319.28 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 75516503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).