(5S,7S)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine

C14H14F3N3 — CID 135827673

IUPAC(5S,7S)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESCc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nccc3N2)cc1
InChIInChI=1S/C14H14F3N3/c1-9-2-4-10(5-3-9)11-8-12(14(15,16)17)20-13(19-11)6-7-18-20/h2-7,11-12,19H,8H2,1H3/t11-,12-/m0/s1
InChIKeyQVIOHUHOVGIIIK-RYUDHWBXSA-N
MW281.28 g/mol
LogP3.85
Rot. Bonds1

About (5S,7S)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine

(5S,7S)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (PubChem CID 135827673) has the molecular formula C14H14F3N3 and a molecular weight of 281.28 g/mol. Its IUPAC name is (5S,7S)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(5S,7S)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
PubChem CID135827673
Molecular FormulaC14H14F3N3
Molecular Weight281.28 g/mol
Exact Mass281.11
IUPAC Name(5S,7S)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESCc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nccc3N2)cc1
InChIInChI=1S/C14H14F3N3/c1-9-2-4-10(5-3-9)11-8-12(14(15,16)17)20-13(19-11)6-7-18-20/h2-7,11-12,19H,8H2,1H3/t11-,12-/m0/s1
InChIKeyQVIOHUHOVGIIIK-RYUDHWBXSA-N
XLogP3.85
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 4767498
(5R,7S)-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 135895637
7-[chloro(difluoro)methyl]-5-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 4767484
5-(1-ethyl-5-methylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 135851195
(5S,7S)-5-(furan-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 135827656
(5S,7S)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 759699
(5R,7S)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 135726884
[(5S,7S)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
CID 135682929
(5R,7R)-N-(3,5-dimethylphenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136853331
(5S,7R)-5-(4-ethylphenyl)-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136786269
5-(4-methylphenyl)-7-(trifluoromethyl)-N-(2,4,4-trimethylpentan-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3608015
(5R,7S)-5-(4-methylphenyl)-7-(trifluoromethyl)-N-(2,4,4-trimethylpentan-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136853361

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The IUPAC name of (5S,7S)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (CID 135827673) is (5S,7S)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for (5S,7S)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The canonical SMILES for (5S,7S)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nccc3N2)cc1.
What is the InChIKey of (5S,7S)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The InChIKey is QVIOHUHOVGIIIK-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H14F3N3/c1-9-2-4-10(5-3-9)11-8-12(14(15,16)17)20-13(19-11)6-7-18-20/h2-7,11-12,19H,8H2,1H3/t11-,12-/m0/s1.
What are the key properties of (5S,7S)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
(5S,7S)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine has a molecular weight of 281.28 g/mol, XLogP of 3.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 135827673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).