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

C9H9F3N4 — CID 4767335

IUPAC5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCC1CC(C(F)(F)F)n2ncc(C#N)c2N1
InChIInChI=1S/C9H9F3N4/c1-5-2-7(9(10,11)12)16-8(15-5)6(3-13)4-14-16/h4-5,7,15H,2H2,1H3
InChIKeySTXCXNZYLFKKMF-UHFFFAOYSA-N
MW230.19 g/mol
LogP2.06
Rot. Bonds

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

5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 4767335) has the molecular formula C9H9F3N4 and a molecular weight of 230.19 g/mol. Its IUPAC name is 5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID4767335
Molecular FormulaC9H9F3N4
Molecular Weight230.19 g/mol
Exact Mass230.08
IUPAC Name5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCC1CC(C(F)(F)F)n2ncc(C#N)c2N1
InChIInChI=1S/C9H9F3N4/c1-5-2-7(9(10,11)12)16-8(15-5)6(3-13)4-14-16/h4-5,7,15H,2H2,1H3
InChIKeySTXCXNZYLFKKMF-UHFFFAOYSA-N
XLogP2.06
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.19
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 4767335) is 5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile is CC1CC(C(F)(F)F)n2ncc(C#N)c2N1.
What is the InChIKey of 5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is STXCXNZYLFKKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N4/c1-5-2-7(9(10,11)12)16-8(15-5)6(3-13)4-14-16/h4-5,7,15H,2H2,1H3.
What are the key properties of 5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 230.19 g/mol, XLogP of 2.06, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 4767335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).