methyl 5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate

C16H16F3N3O2 — CID 171315034

IUPACmethyl 5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCOC(=O)c1cc2n(n1)C(C(F)(F)F)CC(c1ccc(C)cc1)N2
InChIInChI=1S/C16H16F3N3O2/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/h3-6,8,11,13,20H,7H2,1-2H3
InChIKeySFBBSPBSQUGFAZ-UHFFFAOYSA-N
MW339.32 g/mol
LogP3.64
Rot. Bonds2

About methyl 5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate

methyl 5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 171315034) has the molecular formula C16H16F3N3O2 and a molecular weight of 339.32 g/mol. Its IUPAC name is methyl 5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID171315034
Molecular FormulaC16H16F3N3O2
Molecular Weight339.32 g/mol
Exact Mass339.12
IUPAC Namemethyl 5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCOC(=O)c1cc2n(n1)C(C(F)(F)F)CC(c1ccc(C)cc1)N2
InChIInChI=1S/C16H16F3N3O2/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/h3-6,8,11,13,20H,7H2,1-2H3
InChIKeySFBBSPBSQUGFAZ-UHFFFAOYSA-N
XLogP3.64
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of methyl 5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate (CID 171315034) is methyl 5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for methyl 5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate is COC(=O)c1cc2n(n1)C(C(F)(F)F)CC(c1ccc(C)cc1)N2.
What is the InChIKey of methyl 5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is SFBBSPBSQUGFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O2/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/h3-6,8,11,13,20H,7H2,1-2H3.
What are the key properties of methyl 5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate?
methyl 5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 339.32 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 171315034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).