(3S,4S)-1-(5-methyl-1H-pyrazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C11H12F3N3O3 — CID 120949289

IUPAC(3S,4S)-1-(5-methyl-1H-pyrazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1[nH]ncc1C(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C11H12F3N3O3/c1-5-6(2-15-16-5)9(18)17-3-7(10(19)20)8(4-17)11(12,13)14/h2,7-8H,3-4H2,1H3,(H,15,16)(H,19,20)/t7-,8-/m1/s1
InChIKeyBXFJFTYCFOLNLR-HTQZYQBOSA-N
MW291.23 g/mol
LogP1.05
Rot. Bonds2

About (3S,4S)-1-(5-methyl-1H-pyrazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(5-methyl-1H-pyrazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120949289) has the molecular formula C11H12F3N3O3 and a molecular weight of 291.23 g/mol. Its IUPAC name is (3S,4S)-1-(5-methyl-1H-pyrazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(5-methyl-1H-pyrazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120949289
Molecular FormulaC11H12F3N3O3
Molecular Weight291.23 g/mol
Exact Mass291.08
IUPAC Name(3S,4S)-1-(5-methyl-1H-pyrazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1[nH]ncc1C(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C11H12F3N3O3/c1-5-6(2-15-16-5)9(18)17-3-7(10(19)20)8(4-17)11(12,13)14/h2,7-8H,3-4H2,1H3,(H,15,16)(H,19,20)/t7-,8-/m1/s1
InChIKeyBXFJFTYCFOLNLR-HTQZYQBOSA-N
XLogP1.05
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-methyl-1H-pyrazole-4-carbonyl)piperidine-3,4-dicarboxylic acid
CID 115918216
(3S,4S)-1-(2-methyl-1H-pyrrole-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120974163
(3S,4S)-1-(4-methyl-1H-pyrrole-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951776
(3S,4S)-1-(2,6-dimethylpyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950097
(3S,4S)-1-(5-fluoro-2-methylbenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950516
(3S,4S)-1-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951143
(3R,4R)-1-(3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 166254692
(3S,4S)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951778
(3S,4S)-1-(3,5-dimethylbenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951094
(3S,4S)-1-(4-fluorobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950882
(3S,4S)-1-(1,5-dimethyltriazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951331
(3S,4S)-1-(2,5-dimethylpyrazole-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951643

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(5-methyl-1H-pyrazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(5-methyl-1H-pyrazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120949289) is (3S,4S)-1-(5-methyl-1H-pyrazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(5-methyl-1H-pyrazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(5-methyl-1H-pyrazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cc1[nH]ncc1C(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-(5-methyl-1H-pyrazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is BXFJFTYCFOLNLR-HTQZYQBOSA-N. The full InChI is InChI=1S/C11H12F3N3O3/c1-5-6(2-15-16-5)9(18)17-3-7(10(19)20)8(4-17)11(12,13)14/h2,7-8H,3-4H2,1H3,(H,15,16)(H,19,20)/t7-,8-/m1/s1.
What are the key properties of (3S,4S)-1-(5-methyl-1H-pyrazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(5-methyl-1H-pyrazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 291.23 g/mol, XLogP of 1.05, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(5-methyl-1H-pyrazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120949289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).