5,5-difluoro-1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid

C17H19F2N3O2 — CID 166267949

IUPAC5,5-difluoro-1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid
SMILESCc1nn(-c2ccccc2)cc1CN1CC(C(=O)O)CC(F)(F)C1
InChIInChI=1S/C17H19F2N3O2/c1-12-14(10-22(20-12)15-5-3-2-4-6-15)9-21-8-13(16(23)24)7-17(18,19)11-21/h2-6,10,13H,7-9,11H2,1H3,(H,23,24)
InChIKeyHWPGKKRMXMHMTM-UHFFFAOYSA-N
MW335.35 g/mol
LogP2.72
Rot. Bonds4

About 5,5-difluoro-1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid

5,5-difluoro-1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid (PubChem CID 166267949) has the molecular formula C17H19F2N3O2 and a molecular weight of 335.35 g/mol. Its IUPAC name is 5,5-difluoro-1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5,5-difluoro-1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid
PubChem CID166267949
Molecular FormulaC17H19F2N3O2
Molecular Weight335.35 g/mol
Exact Mass335.14
IUPAC Name5,5-difluoro-1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid
SMILESCc1nn(-c2ccccc2)cc1CN1CC(C(=O)O)CC(F)(F)C1
InChIInChI=1S/C17H19F2N3O2/c1-12-14(10-22(20-12)15-5-3-2-4-6-15)9-21-8-13(16(23)24)7-17(18,19)11-21/h2-6,10,13H,7-9,11H2,1H3,(H,23,24)
InChIKeyHWPGKKRMXMHMTM-UHFFFAOYSA-N
XLogP2.72
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770086
4-fluoro-4-[[(3-methyl-1-phenylpyrazol-4-yl)methylamino]methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid
CID 167861878
[(3R,4R)-1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120769385
5,5-difluoro-1-[(5-fluoro-2,4-dimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 166267915
3-[(3S)-1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]piperidin-3-yl]propanamide
CID 95722904
1-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methyl]azetidine-3-carboxylic acid
CID 122046778
[(4aS,8aS)-1-methyl-7-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
CID 135102042
1-[(6-chloroimidazo[1,2-a]pyridin-3-yl)methyl]-5,5-difluoropiperidine-3-carboxylic acid
CID 166267923
1-[(2-methoxyphenyl)methyl]-4-[(3-methyl-1-phenylpyrazol-4-yl)methyl]piperazine
CID 77082596
1-[(3-fluorophenyl)methyl]-4-[(3-methyl-1-phenylpyrazol-4-yl)methyl]piperazine
CID 56885373
4-[1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]pyridine
CID 77091492
2-(3-methyl-1-phenylpyrazol-4-yl)propanoic acid
CID 83894109

Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 5,5-difluoro-1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid (CID 166267949) is 5,5-difluoro-1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 5,5-difluoro-1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 5,5-difluoro-1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid is Cc1nn(-c2ccccc2)cc1CN1CC(C(=O)O)CC(F)(F)C1.
What is the InChIKey of 5,5-difluoro-1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid?
The InChIKey is HWPGKKRMXMHMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N3O2/c1-12-14(10-22(20-12)15-5-3-2-4-6-15)9-21-8-13(16(23)24)7-17(18,19)11-21/h2-6,10,13H,7-9,11H2,1H3,(H,23,24).
What are the key properties of 5,5-difluoro-1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid?
5,5-difluoro-1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid has a molecular weight of 335.35 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 166267949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).