(3S,4S)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C15H15F3N4O3 — CID 120951778

IUPAC(3S,4S)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1cc2ncc(C(=O)N3C[C@@H](C(F)(F)F)[C@H](C(=O)O)C3)c(C)n2n1
InChIInChI=1S/C15H15F3N4O3/c1-7-3-12-19-4-9(8(2)22(12)20-7)13(23)21-5-10(14(24)25)11(6-21)15(16,17)18/h3-4,10-11H,5-6H2,1-2H3,(H,24,25)/t10-,11-/m1/s1
InChIKeyTXEJRPQWXFDNDI-GHMZBOCLSA-N
MW356.30 g/mol
LogP1.68
Rot. Bonds2

About (3S,4S)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120951778) has the molecular formula C15H15F3N4O3 and a molecular weight of 356.30 g/mol. Its IUPAC name is (3S,4S)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120951778
Molecular FormulaC15H15F3N4O3
Molecular Weight356.30 g/mol
Exact Mass356.11
IUPAC Name(3S,4S)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1cc2ncc(C(=O)N3C[C@@H](C(F)(F)F)[C@H](C(=O)O)C3)c(C)n2n1
InChIInChI=1S/C15H15F3N4O3/c1-7-3-12-19-4-9(8(2)22(12)20-7)13(23)21-5-10(14(24)25)11(6-21)15(16,17)18/h3-4,10-11H,5-6H2,1-2H3,(H,24,25)/t10-,11-/m1/s1
InChIKeyTXEJRPQWXFDNDI-GHMZBOCLSA-N
XLogP1.68
TPSA87.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,4S)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

(3,5-dimethylpiperidin-1-yl)-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)methanone
CID 42938714
(3S,4S)-1-(2,5-dimethylpyrazole-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951643
6-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174899
(3S,4S)-1-(5-methyl-1H-pyrazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120949289
(3S,4S)-1-(2,6-dimethylpyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950097
(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-(2,3-dimethylpyrrolidin-1-yl)methanone
CID 127432946
(3S,4S)-1-(5-fluoro-2-methylbenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950516
(3S,4S)-1-(4-methyl-1H-pyrrole-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951776
(3S,4S)-1-(3,5-dimethylbenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951094
methyl 1-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-3-methylazetidine-3-carboxylate
CID 126422950
(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-[4-(2-hydroxyethyl)-2,5-dimethylpiperazin-1-yl]methanone
CID 127266078
2-[1-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)piperidin-4-yl]-1,3-thiazole-5-carboxylic acid
CID 136556524

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120951778) is (3S,4S)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cc1cc2ncc(C(=O)N3C[C@@H](C(F)(F)F)[C@H](C(=O)O)C3)c(C)n2n1.
What is the InChIKey of (3S,4S)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is TXEJRPQWXFDNDI-GHMZBOCLSA-N. The full InChI is InChI=1S/C15H15F3N4O3/c1-7-3-12-19-4-9(8(2)22(12)20-7)13(23)21-5-10(14(24)25)11(6-21)15(16,17)18/h3-4,10-11H,5-6H2,1-2H3,(H,24,25)/t10-,11-/m1/s1.
What are the key properties of (3S,4S)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 356.30 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120951778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).