(5S,7S)-5-cyclopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid

C11H12F3N3O2 — CID 845440

IUPAC(5S,7S)-5-cyclopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](C1CC1)N2
InChIInChI=1S/C11H12F3N3O2/c12-11(13,14)8-3-6(5-1-2-5)15-9-4-7(10(18)19)16-17(8)9/h4-6,8,15H,1-3H2,(H,18,19)/t6-,8-/m0/s1
InChIKeyTZBYPYVUQVLWKJ-XPUUQOCRSA-N
MW275.23 g/mol
LogP2.28
Rot. Bonds2

About (5S,7S)-5-cyclopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid

(5S,7S)-5-cyclopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid (PubChem CID 845440) has the molecular formula C11H12F3N3O2 and a molecular weight of 275.23 g/mol. Its IUPAC name is (5S,7S)-5-cyclopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name(5S,7S)-5-cyclopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid
PubChem CID845440
Molecular FormulaC11H12F3N3O2
Molecular Weight275.23 g/mol
Exact Mass275.09
IUPAC Name(5S,7S)-5-cyclopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESO=C(O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](C1CC1)N2
InChIInChI=1S/C11H12F3N3O2/c12-11(13,14)8-3-6(5-1-2-5)15-9-4-7(10(18)19)16-17(8)9/h4-6,8,15H,1-3H2,(H,18,19)/t6-,8-/m0/s1
InChIKeyTZBYPYVUQVLWKJ-XPUUQOCRSA-N
XLogP2.28
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(5R,7R)-5-cyclopropyl-N-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1429902
(5S,7R)-5-cyclopropyl-N-(2,6-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1429906
(5R,7S)-5-cyclopropyl-N-(3,5-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1429981
(5S,7R)-5-cyclopropyl-N-(3,5-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1429976
(5S,7S)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 759699
5-cyclopropyl-N-(4,5-dimethyl-1,3-thiazol-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 5193410
(5S,7R)-5-(1-methylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 136585165
(5R,7S)-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 135858039
(5S,7R)-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 135858040
(5S,7R)-5-methyl-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 676383
5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 2884374
(5S,7R)-5-cyclopropyl-N-[(2S)-1-pyridin-2-ylpropan-2-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 135963389

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-5-cyclopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The IUPAC name of (5S,7S)-5-cyclopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid (CID 845440) is (5S,7S)-5-cyclopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid.
What is the SMILES notation for (5S,7S)-5-cyclopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The canonical SMILES for (5S,7S)-5-cyclopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid is O=C(O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](C1CC1)N2.
What is the InChIKey of (5S,7S)-5-cyclopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The InChIKey is TZBYPYVUQVLWKJ-XPUUQOCRSA-N. The full InChI is InChI=1S/C11H12F3N3O2/c12-11(13,14)8-3-6(5-1-2-5)15-9-4-7(10(18)19)16-17(8)9/h4-6,8,15H,1-3H2,(H,18,19)/t6-,8-/m0/s1.
What are the key properties of (5S,7S)-5-cyclopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
(5S,7S)-5-cyclopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid has a molecular weight of 275.23 g/mol, XLogP of 2.28, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-5-cyclopropyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 845440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).