3-methyl-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]pyrrolidine-3-carboxylic acid

C17H16F3N3O3 — CID 119256662

IUPAC3-methyl-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)c2ccc(-n3ccc(C(F)(F)F)n3)cc2)C1
InChIInChI=1S/C17H16F3N3O3/c1-16(15(25)26)7-9-22(10-16)14(24)11-2-4-12(5-3-11)23-8-6-13(21-23)17(18,19)20/h2-6,8H,7,9-10H2,1H3,(H,25,26)
InChIKeyKXGLSSBYBOTJJT-UHFFFAOYSA-N
MW367.33 g/mol
LogP2.83
Rot. Bonds3

About 3-methyl-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]pyrrolidine-3-carboxylic acid

3-methyl-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]pyrrolidine-3-carboxylic acid (PubChem CID 119256662) has the molecular formula C17H16F3N3O3 and a molecular weight of 367.33 g/mol. Its IUPAC name is 3-methyl-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]pyrrolidine-3-carboxylic acid
PubChem CID119256662
Molecular FormulaC17H16F3N3O3
Molecular Weight367.33 g/mol
Exact Mass367.11
IUPAC Name3-methyl-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)c2ccc(-n3ccc(C(F)(F)F)n3)cc2)C1
InChIInChI=1S/C17H16F3N3O3/c1-16(15(25)26)7-9-22(10-16)14(24)11-2-4-12(5-3-11)23-8-6-13(21-23)17(18,19)20/h2-6,8H,7,9-10H2,1H3,(H,25,26)
InChIKeyKXGLSSBYBOTJJT-UHFFFAOYSA-N
XLogP2.83
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-methyl-1-(4-pyrazol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid
CID 125148601
(3R)-3-methyl-1-[4-(trifluoromethoxy)benzoyl]pyrrolidine-3-carboxylic acid
CID 124692692
1-(4-aminobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63144123
1-[4-bromo-1-(4-fluorophenyl)pyrazole-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119257612
1-(4-ethylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55164202
1-(3,4-dimethylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55166899
(3S)-1-[1-(4-chlorophenyl)pyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 125149094
1-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]piperidine-2-carboxylic acid
CID 119175959
(2S)-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]piperidine-2-carboxylic acid
CID 124577082
3-methyl-1-(6-methylpyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 63142818
tert-butyl N-[1-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]pyrrolidin-3-yl]carbamate
CID 86896807
1-(4-cyclobutylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 120688199

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]pyrrolidine-3-carboxylic acid (CID 119256662) is 3-methyl-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]pyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)c2ccc(-n3ccc(C(F)(F)F)n3)cc2)C1.
What is the InChIKey of 3-methyl-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is KXGLSSBYBOTJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O3/c1-16(15(25)26)7-9-22(10-16)14(24)11-2-4-12(5-3-11)23-8-6-13(21-23)17(18,19)20/h2-6,8H,7,9-10H2,1H3,(H,25,26).
What are the key properties of 3-methyl-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]pyrrolidine-3-carboxylic acid?
3-methyl-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 367.33 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119256662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).