5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C15H14F3N3O2 — CID 3134014

IUPAC5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCc1ccc(C2CC(C(F)(F)F)n3ncc(C(=O)O)c3N2)cc1
InChIInChI=1S/C15H14F3N3O2/c1-8-2-4-9(5-3-8)11-6-12(15(16,17)18)21-13(20-11)10(7-19-21)14(22)23/h2-5,7,11-12,20H,6H2,1H3,(H,22,23)
InChIKeyBRZQPRHKSQMCSZ-UHFFFAOYSA-N
MW325.29 g/mol
LogP3.55
Rot. Bonds2

About 5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid

5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 3134014) has the molecular formula C15H14F3N3O2 and a molecular weight of 325.29 g/mol. Its IUPAC name is 5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID3134014
Molecular FormulaC15H14F3N3O2
Molecular Weight325.29 g/mol
Exact Mass325.10
IUPAC Name5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCc1ccc(C2CC(C(F)(F)F)n3ncc(C(=O)O)c3N2)cc1
InChIInChI=1S/C15H14F3N3O2/c1-8-2-4-9(5-3-8)11-6-12(15(16,17)18)21-13(20-11)10(7-19-21)14(22)23/h2-5,7,11-12,20H,6H2,1H3,(H,22,23)
InChIKeyBRZQPRHKSQMCSZ-UHFFFAOYSA-N
XLogP3.55
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 3134014) is 5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid is Cc1ccc(C2CC(C(F)(F)F)n3ncc(C(=O)O)c3N2)cc1.
What is the InChIKey of 5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is BRZQPRHKSQMCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O2/c1-8-2-4-9(5-3-8)11-6-12(15(16,17)18)21-13(20-11)10(7-19-21)14(22)23/h2-5,7,11-12,20H,6H2,1H3,(H,22,23).
What are the key properties of 5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 325.29 g/mol, XLogP of 3.55, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 3134014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).