(5R,7S)-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile

C17H17F3N4 — CID 136670463

IUPAC(5R,7S)-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCC(C)c1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C#N)c3N2)cc1
InChIInChI=1S/C17H17F3N4/c1-10(2)11-3-5-12(6-4-11)14-7-15(17(18,19)20)24-16(23-14)13(8-21)9-22-24/h3-6,9-10,14-15,23H,7H2,1-2H3/t14-,15+/m1/s1
InChIKeySEIGAFFUOCLZPJ-CABCVRRESA-N
MW334.35 g/mol
LogP4.54
Rot. Bonds2

About (5R,7S)-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile

(5R,7S)-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 136670463) has the molecular formula C17H17F3N4 and a molecular weight of 334.35 g/mol. Its IUPAC name is (5R,7S)-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name(5R,7S)-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID136670463
Molecular FormulaC17H17F3N4
Molecular Weight334.35 g/mol
Exact Mass334.14
IUPAC Name(5R,7S)-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCC(C)c1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C#N)c3N2)cc1
InChIInChI=1S/C17H17F3N4/c1-10(2)11-3-5-12(6-4-11)14-7-15(17(18,19)20)24-16(23-14)13(8-21)9-22-24/h3-6,9-10,14-15,23H,7H2,1-2H3/t14-,15+/m1/s1
InChIKeySEIGAFFUOCLZPJ-CABCVRRESA-N
XLogP4.54
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5R,7R)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 136786133
(5S,7R)-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 136786138
(5S,7R)-5-(3,4-dichlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 136718939
5-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 4767719
(5R,7S)-5-(5-methylthiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 136718912
(5R,7S)-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 135895637
ethyl (5R,7S)-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 1259797
(5R,7S)-5-(1,5-dimethylpyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 135895653
(5S,7S)-7-(difluoromethyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 136786207
(5R,7S)-7-(difluoromethyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 136786206
(5S,7S)-5-(4-chlorophenyl)-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 136786255
(5S,7S)-7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 136786215

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of (5R,7S)-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 136670463) is (5R,7S)-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for (5R,7S)-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for (5R,7S)-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile is CC(C)c1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C#N)c3N2)cc1.
What is the InChIKey of (5R,7S)-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is SEIGAFFUOCLZPJ-CABCVRRESA-N. The full InChI is InChI=1S/C17H17F3N4/c1-10(2)11-3-5-12(6-4-11)14-7-15(17(18,19)20)24-16(23-14)13(8-21)9-22-24/h3-6,9-10,14-15,23H,7H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of (5R,7S)-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
(5R,7S)-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 334.35 g/mol, XLogP of 4.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 136670463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).