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

C17H17F3N4 — CID 4766823

IUPAC5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCC(C)c1ccc(C2CC(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
InChIKeySEIGAFFUOCLZPJ-UHFFFAOYSA-N
MW334.35 g/mol
LogP4.54
Rot. Bonds2

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

5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 4766823) has the molecular formula C17H17F3N4 and a molecular weight of 334.35 g/mol. Its IUPAC name is 5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID4766823
Molecular FormulaC17H17F3N4
Molecular Weight334.35 g/mol
Exact Mass334.14
IUPAC Name5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCC(C)c1ccc(C2CC(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
InChIKeySEIGAFFUOCLZPJ-UHFFFAOYSA-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 4766823) is 5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile is CC(C)c1ccc(C2CC(C(F)(F)F)n3ncc(C#N)c3N2)cc1.
What is the InChIKey of 5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is SEIGAFFUOCLZPJ-UHFFFAOYSA-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.
What are the key properties of 5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
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 5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 4766823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).