(3S,4S)-1-(2,5-dimethylpyrazole-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C12H14F3N3O3 — CID 120951643

IUPAC(3S,4S)-1-(2,5-dimethylpyrazole-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1cc(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)n(C)n1
InChIInChI=1S/C12H14F3N3O3/c1-6-3-9(17(2)16-6)10(19)18-4-7(11(20)21)8(5-18)12(13,14)15/h3,7-8H,4-5H2,1-2H3,(H,20,21)/t7-,8-/m1/s1
InChIKeyWEDBKDDRVUKUAG-HTQZYQBOSA-N
MW305.26 g/mol
LogP1.06
Rot. Bonds2

About (3S,4S)-1-(2,5-dimethylpyrazole-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(2,5-dimethylpyrazole-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120951643) has the molecular formula C12H14F3N3O3 and a molecular weight of 305.26 g/mol. Its IUPAC name is (3S,4S)-1-(2,5-dimethylpyrazole-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(2,5-dimethylpyrazole-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120951643
Molecular FormulaC12H14F3N3O3
Molecular Weight305.26 g/mol
Exact Mass305.10
IUPAC Name(3S,4S)-1-(2,5-dimethylpyrazole-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1cc(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)n(C)n1
InChIInChI=1S/C12H14F3N3O3/c1-6-3-9(17(2)16-6)10(19)18-4-7(11(20)21)8(5-18)12(13,14)15/h3,7-8H,4-5H2,1-2H3,(H,20,21)/t7-,8-/m1/s1
InChIKeyWEDBKDDRVUKUAG-HTQZYQBOSA-N
XLogP1.06
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3,5-dimethylpiperidin-1-yl)-(2,5-dimethylpyrazol-3-yl)methanone
CID 56725204
(3S,4S)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951778
(3S,4S)-1-(1,5-dimethyltriazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951331
(3S,4S)-1-(3,5-dimethylbenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951094
(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)-1-(2,5-dimethylpyrazole-3-carbonyl)piperidine-3-carboxylic acid
CID 78996840
(3S,4S)-1-(5-methyl-1H-pyrazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120949289
(3S,4S)-1-(5-fluoro-2-methylbenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950516
(3S,4S)-1-(5-phenyl-1,2-oxazole-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950441
1-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]ethanone
CID 110685852
(3S,4S)-1-(2-methyl-1H-pyrrole-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120974163

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2,5-dimethylpyrazole-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(2,5-dimethylpyrazole-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120951643) is (3S,4S)-1-(2,5-dimethylpyrazole-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(2,5-dimethylpyrazole-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(2,5-dimethylpyrazole-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cc1cc(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)n(C)n1.
What is the InChIKey of (3S,4S)-1-(2,5-dimethylpyrazole-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is WEDBKDDRVUKUAG-HTQZYQBOSA-N. The full InChI is InChI=1S/C12H14F3N3O3/c1-6-3-9(17(2)16-6)10(19)18-4-7(11(20)21)8(5-18)12(13,14)15/h3,7-8H,4-5H2,1-2H3,(H,20,21)/t7-,8-/m1/s1.
What are the key properties of (3S,4S)-1-(2,5-dimethylpyrazole-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(2,5-dimethylpyrazole-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 305.26 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2,5-dimethylpyrazole-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120951643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).