5-methyl-1-[1-(3,3,3-trifluoropropyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid

C14H18F3N3O3 — CID 122117096

IUPAC5-methyl-1-[1-(3,3,3-trifluoropropyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)c2cnn(CCC(F)(F)F)c2)C1
InChIInChI=1S/C14H18F3N3O3/c1-9-4-10(13(22)23)7-19(6-9)12(21)11-5-18-20(8-11)3-2-14(15,16)17/h5,8-10H,2-4,6-7H2,1H3,(H,22,23)
InChIKeyVIATVVUFNGBXCI-UHFFFAOYSA-N
MW333.31 g/mol
LogP2.02
Rot. Bonds4

About 5-methyl-1-[1-(3,3,3-trifluoropropyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid

5-methyl-1-[1-(3,3,3-trifluoropropyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid (PubChem CID 122117096) has the molecular formula C14H18F3N3O3 and a molecular weight of 333.31 g/mol. Its IUPAC name is 5-methyl-1-[1-(3,3,3-trifluoropropyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[1-(3,3,3-trifluoropropyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid
PubChem CID122117096
Molecular FormulaC14H18F3N3O3
Molecular Weight333.31 g/mol
Exact Mass333.13
IUPAC Name5-methyl-1-[1-(3,3,3-trifluoropropyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)c2cnn(CCC(F)(F)F)c2)C1
InChIInChI=1S/C14H18F3N3O3/c1-9-4-10(13(22)23)7-19(6-9)12(21)11-5-18-20(8-11)3-2-14(15,16)17/h5,8-10H,2-4,6-7H2,1H3,(H,22,23)
InChIKeyVIATVVUFNGBXCI-UHFFFAOYSA-N
XLogP2.02
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R*,4R*)-4-(2-methoxyethyl)-3-methyl-1-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-4-piperidinol
CID 72911841
(3aS*,7aR*)-5-methyl-2-[(1-methyl-1H-pyrazol-4-yl)carbonyl]octahydro-3aH-pyrrolo[3,4-c]pyridine-3a-carboxylic acid
CID 70776662
1-[4,4-Difluoro-3-(methoxymethyl)piperidin-1-YL]-3-(4-methyl-1H-pyrazol-1-YL)propan-1-one
CID 124051292
(1-methyl-1H-pyrazol-4-yl)(4-(trifluoromethyl)piperidin-1-yl)methanone
CID 132371775
1-[1-(4,4,4-Trifluorobutanoyl)piperidin-3-yl]pyrazole-4-carboxylic acid
CID 75516503
1-[5-(Difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid
CID 91647031
1-[(3R)-1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]pyrazole-4-carboxylic acid
CID 97796475
1-[(3S)-1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]pyrazole-4-carboxylic acid
CID 97796476
(3R)-1-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid
CID 99851510
(3S)-1-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid
CID 99851511
(1-Tert-butylpyrazol-4-yl)-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methanone
CID 109884151
(3S)-1-[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid
CID 119113735

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[1-(3,3,3-trifluoropropyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid?
The IUPAC name of 5-methyl-1-[1-(3,3,3-trifluoropropyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid (CID 122117096) is 5-methyl-1-[1-(3,3,3-trifluoropropyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[1-(3,3,3-trifluoropropyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-[1-(3,3,3-trifluoropropyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)c2cnn(CCC(F)(F)F)c2)C1.
What is the InChIKey of 5-methyl-1-[1-(3,3,3-trifluoropropyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid?
The InChIKey is VIATVVUFNGBXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O3/c1-9-4-10(13(22)23)7-19(6-9)12(21)11-5-18-20(8-11)3-2-14(15,16)17/h5,8-10H,2-4,6-7H2,1H3,(H,22,23).
What are the key properties of 5-methyl-1-[1-(3,3,3-trifluoropropyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid?
5-methyl-1-[1-(3,3,3-trifluoropropyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid has a molecular weight of 333.31 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[1-(3,3,3-trifluoropropyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122117096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).