methyl 5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate

C16H12F3N3O2 — CID 744106

IUPACmethyl 5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCOC(=O)c1cc2nc(-c3ccc(C)cc3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C16H12F3N3O2/c1-9-3-5-10(6-4-9)11-7-13(16(17,18)19)22-14(20-11)8-12(21-22)15(23)24-2/h3-8H,1-2H3
InChIKeyZTRQPFFLBBJSSH-UHFFFAOYSA-N
MW335.29 g/mol
LogP3.51
Rot. Bonds2

About methyl 5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate

methyl 5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 744106) has the molecular formula C16H12F3N3O2 and a molecular weight of 335.29 g/mol. Its IUPAC name is methyl 5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID744106
Molecular FormulaC16H12F3N3O2
Molecular Weight335.29 g/mol
Exact Mass335.09
IUPAC Namemethyl 5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCOC(=O)c1cc2nc(-c3ccc(C)cc3)cc(C(F)(F)F)n2n1
InChIInChI=1S/C16H12F3N3O2/c1-9-3-5-10(6-4-9)11-7-13(16(17,18)19)22-14(20-11)8-12(21-22)15(23)24-2/h3-8H,1-2H3
InChIKeyZTRQPFFLBBJSSH-UHFFFAOYSA-N
XLogP3.51
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.29
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of methyl 5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate (CID 744106) is methyl 5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for methyl 5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate is COC(=O)c1cc2nc(-c3ccc(C)cc3)cc(C(F)(F)F)n2n1.
What is the InChIKey of methyl 5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is ZTRQPFFLBBJSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O2/c1-9-3-5-10(6-4-9)11-7-13(16(17,18)19)22-14(20-11)8-12(21-22)15(23)24-2/h3-8H,1-2H3.
What are the key properties of methyl 5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
methyl 5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 335.29 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 744106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).