(3S)-1-[1-ethyl-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid

C13H16F3N3O3 — CID 124576619

IUPAC(3S)-1-[1-ethyl-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid
SMILESCCn1ncc(C(=O)N2CCC[C@H](C(=O)O)C2)c1C(F)(F)F
InChIInChI=1S/C13H16F3N3O3/c1-2-19-10(13(14,15)16)9(6-17-19)11(20)18-5-3-4-8(7-18)12(21)22/h6,8H,2-5,7H2,1H3,(H,21,22)/t8-/m0/s1
InChIKeyQAQPQASMPOTLEK-QMMMGPOBSA-N
MW319.28 g/mol
LogP1.86
Rot. Bonds3

About (3S)-1-[1-ethyl-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid

(3S)-1-[1-ethyl-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid (PubChem CID 124576619) has the molecular formula C13H16F3N3O3 and a molecular weight of 319.28 g/mol. Its IUPAC name is (3S)-1-[1-ethyl-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[1-ethyl-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid
PubChem CID124576619
Molecular FormulaC13H16F3N3O3
Molecular Weight319.28 g/mol
Exact Mass319.11
IUPAC Name(3S)-1-[1-ethyl-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid
SMILESCCn1ncc(C(=O)N2CCC[C@H](C(=O)O)C2)c1C(F)(F)F
InChIInChI=1S/C13H16F3N3O3/c1-2-19-10(13(14,15)16)9(6-17-19)11(20)18-5-3-4-8(7-18)12(21)22/h6,8H,2-5,7H2,1H3,(H,21,22)/t8-/m0/s1
InChIKeyQAQPQASMPOTLEK-QMMMGPOBSA-N
XLogP1.86
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-[(3S)-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 97060075
[(3S,5S)-3,5-dimethylpiperazin-1-yl]-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 124589366
2-[4-[1-ethyl-5-(trifluoromethyl)pyrazole-4-carbonyl]morpholin-2-yl]acetic acid
CID 119248051
[(3S,4R)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 97026187
(3S)-1-[5-ethyl-1-(4-fluorophenyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid
CID 119173520
(3R)-1-[2-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid
CID 51518671
(3S)-1-(1-methyl-5-phenylpyrazole-4-carbonyl)piperidine-3-carboxylic acid
CID 120514251
(3-hydroxypiperidin-1-yl)-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 110912811
(3R)-1-(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)piperidine-3-carboxylic acid
CID 81127032
(3S)-1-(5-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperidine-3-carboxylic acid
CID 119173783
1-(1-ethylpyrrole-2-carbonyl)piperidine-3-carboxylic acid
CID 43638872
(3S)-1-[1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]piperidine-3-carboxylic acid
CID 99638797

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-ethyl-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[1-ethyl-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid (CID 124576619) is (3S)-1-[1-ethyl-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[1-ethyl-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[1-ethyl-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid is CCn1ncc(C(=O)N2CCC[C@H](C(=O)O)C2)c1C(F)(F)F.
What is the InChIKey of (3S)-1-[1-ethyl-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid?
The InChIKey is QAQPQASMPOTLEK-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H16F3N3O3/c1-2-19-10(13(14,15)16)9(6-17-19)11(20)18-5-3-4-8(7-18)12(21)22/h6,8H,2-5,7H2,1H3,(H,21,22)/t8-/m0/s1.
What are the key properties of (3S)-1-[1-ethyl-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid?
(3S)-1-[1-ethyl-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid has a molecular weight of 319.28 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1-ethyl-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 124576619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).