(5S,7S)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C9H10F3N3O2 — CID 845457

IUPAC(5S,7S)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESC[C@H]1C[C@@H](C(F)(F)F)n2ncc(C(=O)O)c2N1
InChIInChI=1S/C9H10F3N3O2/c1-4-2-6(9(10,11)12)15-7(14-4)5(3-13-15)8(16)17/h3-4,6,14H,2H2,1H3,(H,16,17)/t4-,6-/m0/s1
InChIKeyRGGRSXDCXFADGM-NJGYIYPDSA-N
MW249.19 g/mol
LogP1.89
Rot. Bonds1

About (5S,7S)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid

(5S,7S)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 845457) has the molecular formula C9H10F3N3O2 and a molecular weight of 249.19 g/mol. Its IUPAC name is (5S,7S)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name(5S,7S)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID845457
Molecular FormulaC9H10F3N3O2
Molecular Weight249.19 g/mol
Exact Mass249.07
IUPAC Name(5S,7S)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESC[C@H]1C[C@@H](C(F)(F)F)n2ncc(C(=O)O)c2N1
InChIInChI=1S/C9H10F3N3O2/c1-4-2-6(9(10,11)12)15-7(14-4)5(3-13-15)8(16)17/h3-4,6,14H,2H2,1H3,(H,16,17)/t4-,6-/m0/s1
InChIKeyRGGRSXDCXFADGM-NJGYIYPDSA-N
XLogP1.89
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S,7S)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of (5S,7S)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 845457) is (5S,7S)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for (5S,7S)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for (5S,7S)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid is C[C@H]1C[C@@H](C(F)(F)F)n2ncc(C(=O)O)c2N1.
What is the InChIKey of (5S,7S)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is RGGRSXDCXFADGM-NJGYIYPDSA-N. The full InChI is InChI=1S/C9H10F3N3O2/c1-4-2-6(9(10,11)12)15-7(14-4)5(3-13-15)8(16)17/h3-4,6,14H,2H2,1H3,(H,16,17)/t4-,6-/m0/s1.
What are the key properties of (5S,7S)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
(5S,7S)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 249.19 g/mol, XLogP of 1.89, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 845457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).