(3aR,6aS)-2-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid

C15H18F3N3O3 — CID 154847884

IUPAC(3aR,6aS)-2-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid
SMILESCc1nn(CC(F)(F)F)cc1C(=O)N1C[C@H]2CC(C(=O)O)C[C@H]2C1
InChIInChI=1S/C15H18F3N3O3/c1-8-12(6-21(19-8)7-15(16,17)18)13(22)20-4-10-2-9(14(23)24)3-11(10)5-20/h6,9-11H,2-5,7H2,1H3,(H,23,24)/t9?,10-,11+
InChIKeyOSZTVEILKBTFHL-FGWVZKOKSA-N
MW345.32 g/mol
LogP1.94
Rot. Bonds3

About (3aR,6aS)-2-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid

(3aR,6aS)-2-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid (PubChem CID 154847884) has the molecular formula C15H18F3N3O3 and a molecular weight of 345.32 g/mol. Its IUPAC name is (3aR,6aS)-2-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aS)-2-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid
PubChem CID154847884
Molecular FormulaC15H18F3N3O3
Molecular Weight345.32 g/mol
Exact Mass345.13
IUPAC Name(3aR,6aS)-2-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid
SMILESCc1nn(CC(F)(F)F)cc1C(=O)N1C[C@H]2CC(C(=O)O)C[C@H]2C1
InChIInChI=1S/C15H18F3N3O3/c1-8-12(6-21(19-8)7-15(16,17)18)13(22)20-4-10-2-9(14(23)24)3-11(10)5-20/h6,9-11H,2-5,7H2,1H3,(H,23,24)/t9?,10-,11+
InChIKeyOSZTVEILKBTFHL-FGWVZKOKSA-N
XLogP1.94
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,6aS)-2-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid with MolForge

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Related Compounds

[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methanone
CID 128984433
[(4aR,8aR)-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methanone
CID 129486424
(3aS,6aS)-5-(3-methyl-1-propylpyrazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
CID 146044186
[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 120949557
(3S,4R)-4-(2-methylphenyl)-1-(3-methyl-1-propylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 70712849
1-(1,3-dimethylpyrazole-4-carbonyl)-N,N-dimethylazetidine-3-carboxamide
CID 73440376
N-[1-(4-methoxyphenyl)cyclopropyl]-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide
CID 139007597
(1-ethyl-3-methylpyrazol-4-yl)-(3-methylpiperidin-1-yl)methanone
CID 19575922
(3S,4R)-1-(1-ethyl-3-methylpyrazole-4-carbonyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 16668567
4-[(3R)-1-(3-methyl-1-propylpyrazole-4-carbonyl)piperidin-3-yl]benzoic acid
CID 97205329
4-[(3S)-1-(3-methyl-1-propylpyrazole-4-carbonyl)piperidin-3-yl]benzoic acid
CID 97205330
(3S,4S)-1-[1-ethyl-3-(trifluoromethyl)pyrazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122112080

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid?
The IUPAC name of (3aR,6aS)-2-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid (CID 154847884) is (3aR,6aS)-2-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid.
What is the SMILES notation for (3aR,6aS)-2-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid?
The canonical SMILES for (3aR,6aS)-2-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid is Cc1nn(CC(F)(F)F)cc1C(=O)N1C[C@H]2CC(C(=O)O)C[C@H]2C1.
What is the InChIKey of (3aR,6aS)-2-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid?
The InChIKey is OSZTVEILKBTFHL-FGWVZKOKSA-N. The full InChI is InChI=1S/C15H18F3N3O3/c1-8-12(6-21(19-8)7-15(16,17)18)13(22)20-4-10-2-9(14(23)24)3-11(10)5-20/h6,9-11H,2-5,7H2,1H3,(H,23,24)/t9?,10-,11+.
What are the key properties of (3aR,6aS)-2-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid?
(3aR,6aS)-2-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid has a molecular weight of 345.32 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid is sourced from PubChem (CID 154847884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).