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

C12H15F3N4 — CID 4767332

IUPAC5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCC(C)(C)C1CC(C(F)(F)F)n2ncc(C#N)c2N1
InChIInChI=1S/C12H15F3N4/c1-11(2,3)8-4-9(12(13,14)15)19-10(18-8)7(5-16)6-17-19/h6,8-9,18H,4H2,1-3H3
InChIKeyKUFKONXSKUORQN-UHFFFAOYSA-N
MW272.27 g/mol
LogP3.09
Rot. Bonds

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

5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 4767332) has the molecular formula C12H15F3N4 and a molecular weight of 272.27 g/mol. Its IUPAC name is 5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID4767332
Molecular FormulaC12H15F3N4
Molecular Weight272.27 g/mol
Exact Mass272.12
IUPAC Name5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCC(C)(C)C1CC(C(F)(F)F)n2ncc(C#N)c2N1
InChIInChI=1S/C12H15F3N4/c1-11(2,3)8-4-9(12(13,14)15)19-10(18-8)7(5-16)6-17-19/h6,8-9,18H,4H2,1-3H3
InChIKeyKUFKONXSKUORQN-UHFFFAOYSA-N
XLogP3.09
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 4767332) is 5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile is CC(C)(C)C1CC(C(F)(F)F)n2ncc(C#N)c2N1.
What is the InChIKey of 5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is KUFKONXSKUORQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N4/c1-11(2,3)8-4-9(12(13,14)15)19-10(18-8)7(5-16)6-17-19/h6,8-9,18H,4H2,1-3H3.
What are the key properties of 5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile?
5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 272.27 g/mol, XLogP of 3.09, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 4767332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).