5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile

C15H9F3N4 — CID 754728

IUPAC5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCc1ccc(-c2cc(C(F)(F)F)n3ncc(C#N)c3n2)cc1
InChIInChI=1S/C15H9F3N4/c1-9-2-4-10(5-3-9)12-6-13(15(16,17)18)22-14(21-12)11(7-19)8-20-22/h2-6,8H,1H3
InChIKeyPDOCCLNOKRTNSQ-UHFFFAOYSA-N
MW302.26 g/mol
LogP3.60
Rot. Bonds1

About 5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile

5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 754728) has the molecular formula C15H9F3N4 and a molecular weight of 302.26 g/mol. Its IUPAC name is 5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID754728
Molecular FormulaC15H9F3N4
Molecular Weight302.26 g/mol
Exact Mass302.08
IUPAC Name5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCc1ccc(-c2cc(C(F)(F)F)n3ncc(C#N)c3n2)cc1
InChIInChI=1S/C15H9F3N4/c1-9-2-4-10(5-3-9)12-6-13(15(16,17)18)22-14(21-12)11(7-19)8-20-22/h2-6,8H,1H3
InChIKeyPDOCCLNOKRTNSQ-UHFFFAOYSA-N
XLogP3.60
TPSA53.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.26
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 754728) is 5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile is Cc1ccc(-c2cc(C(F)(F)F)n3ncc(C#N)c3n2)cc1.
What is the InChIKey of 5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is PDOCCLNOKRTNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3N4/c1-9-2-4-10(5-3-9)12-6-13(15(16,17)18)22-14(21-12)11(7-19)8-20-22/h2-6,8H,1H3.
What are the key properties of 5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 302.26 g/mol, XLogP of 3.60, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 754728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).