3-fluoro-1-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid

C17H15F4N3O3 — CID 119258758

IUPAC3-fluoro-1-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccccc1-n1ncc(C(=O)N2CCC(F)(C(=O)O)C2)c1C(F)(F)F
InChIInChI=1S/C17H15F4N3O3/c1-10-4-2-3-5-12(10)24-13(17(19,20)21)11(8-22-24)14(25)23-7-6-16(18,9-23)15(26)27/h2-5,8H,6-7,9H2,1H3,(H,26,27)
InChIKeyOEADFGNQBXGTCK-UHFFFAOYSA-N
MW385.32 g/mol
LogP2.84
Rot. Bonds3

About 3-fluoro-1-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid

3-fluoro-1-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 119258758) has the molecular formula C17H15F4N3O3 and a molecular weight of 385.32 g/mol. Its IUPAC name is 3-fluoro-1-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-1-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid
PubChem CID119258758
Molecular FormulaC17H15F4N3O3
Molecular Weight385.32 g/mol
Exact Mass385.10
IUPAC Name3-fluoro-1-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccccc1-n1ncc(C(=O)N2CCC(F)(C(=O)O)C2)c1C(F)(F)F
InChIInChI=1S/C17H15F4N3O3/c1-10-4-2-3-5-12(10)24-13(17(19,20)21)11(8-22-24)14(25)23-7-6-16(18,9-23)15(26)27/h2-5,8H,6-7,9H2,1H3,(H,26,27)
InChIKeyOEADFGNQBXGTCK-UHFFFAOYSA-N
XLogP2.84
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.32
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

azocan-1-yl-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 55604786
(2-hydroxyphenyl)-[4-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]methanone
CID 55850609
(4-aminopiperidin-1-yl)-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 119376801
3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 51113786
[4-(methylamino)piperidin-1-yl]-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone;hydrochloride
CID 119563921
4-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]morpholine-2-carboxylic acid
CID 119239330
(3-ethylpiperidin-1-yl)-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 55654686
6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 55608072
[3-(methylamino)piperidin-1-yl]-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone;hydrochloride
CID 119493676
[3-(1-aminoethyl)piperidin-1-yl]-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone;hydrochloride
CID 119596695
1-[5-(difluoromethyl)-1-(2-methylphenyl)pyrazole-4-carbonyl]-4-methylpiperidine-4-carboxylic acid
CID 166241502
3-fluoro-1-(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 120529696

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-fluoro-1-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid (CID 119258758) is 3-fluoro-1-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-fluoro-1-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-fluoro-1-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid is Cc1ccccc1-n1ncc(C(=O)N2CCC(F)(C(=O)O)C2)c1C(F)(F)F.
What is the InChIKey of 3-fluoro-1-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is OEADFGNQBXGTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F4N3O3/c1-10-4-2-3-5-12(10)24-13(17(19,20)21)11(8-22-24)14(25)23-7-6-16(18,9-23)15(26)27/h2-5,8H,6-7,9H2,1H3,(H,26,27).
What are the key properties of 3-fluoro-1-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid?
3-fluoro-1-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 385.32 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-[1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119258758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).