5-methyl-7-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile

C15H13F3N4 — CID 135774034

IUPAC5-methyl-7-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCC1CC(c2cccc(C(F)(F)F)c2)n2ncc(C#N)c2N1
InChIInChI=1S/C15H13F3N4/c1-9-5-13(22-14(21-9)11(7-19)8-20-22)10-3-2-4-12(6-10)15(16,17)18/h2-4,6,8-9,13,21H,5H2,1H3
InChIKeyOTDPOGIOVOHVDX-UHFFFAOYSA-N
MW306.29 g/mol
LogP3.57
Rot. Bonds1

About 5-methyl-7-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile

5-methyl-7-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 135774034) has the molecular formula C15H13F3N4 and a molecular weight of 306.29 g/mol. Its IUPAC name is 5-methyl-7-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name5-methyl-7-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID135774034
Molecular FormulaC15H13F3N4
Molecular Weight306.29 g/mol
Exact Mass306.11
IUPAC Name5-methyl-7-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCC1CC(c2cccc(C(F)(F)F)c2)n2ncc(C#N)c2N1
InChIInChI=1S/C15H13F3N4/c1-9-5-13(22-14(21-9)11(7-19)8-20-22)10-3-2-4-12(6-10)15(16,17)18/h2-4,6,8-9,13,21H,5H2,1H3
InChIKeyOTDPOGIOVOHVDX-UHFFFAOYSA-N
XLogP3.57
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-7-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136840994
5-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 4767719
(5R,7R)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 136786133
(5R,7S)-5-(5-methylthiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 136718912
5-[(2R,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-2-carbonitrile
CID 129381162
(5R,7S)-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 136670463
(5S,7R)-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 136786138
6-[(2R,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 99621967
2-methyl-7-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136709236
5-ethyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile
CID 82304029
(2R)-2-[3-(trifluoromethyl)phenyl]azetidine;hydrochloride
CID 171197302
(5R,7R)-7-(difluoromethyl)-5-(3,4-dimethylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 136786220

Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 5-methyl-7-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 135774034) is 5-methyl-7-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 5-methyl-7-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 5-methyl-7-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile is CC1CC(c2cccc(C(F)(F)F)c2)n2ncc(C#N)c2N1.
What is the InChIKey of 5-methyl-7-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is OTDPOGIOVOHVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4/c1-9-5-13(22-14(21-9)11(7-19)8-20-22)10-3-2-4-12(6-10)15(16,17)18/h2-4,6,8-9,13,21H,5H2,1H3.
What are the key properties of 5-methyl-7-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
5-methyl-7-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 306.29 g/mol, XLogP of 3.57, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 135774034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).