3-(4-methoxyphenyl)-2-methyl-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

C21H16F3N3O — CID 2212299

IUPAC3-(4-methoxyphenyl)-2-methyl-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCOc1ccc(-c2c(C)nn3c(C(F)(F)F)cc(-c4ccccc4)nc23)cc1
InChIInChI=1S/C21H16F3N3O/c1-13-19(15-8-10-16(28-2)11-9-15)20-25-17(14-6-4-3-5-7-14)12-18(21(22,23)24)27(20)26-13/h3-12H,1-2H3
InChIKeyASSAFQWWVSBXKQ-UHFFFAOYSA-N
MW383.37 g/mol
LogP5.40
Rot. Bonds3

About 3-(4-methoxyphenyl)-2-methyl-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

3-(4-methoxyphenyl)-2-methyl-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (PubChem CID 2212299) has the molecular formula C21H16F3N3O and a molecular weight of 383.37 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-2-methyl-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-2-methyl-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
PubChem CID2212299
Molecular FormulaC21H16F3N3O
Molecular Weight383.37 g/mol
Exact Mass383.12
IUPAC Name3-(4-methoxyphenyl)-2-methyl-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCOc1ccc(-c2c(C)nn3c(C(F)(F)F)cc(-c4ccccc4)nc23)cc1
InChIInChI=1S/C21H16F3N3O/c1-13-19(15-8-10-16(28-2)11-9-15)20-25-17(14-6-4-3-5-7-14)12-18(21(22,23)24)27(20)26-13/h3-12H,1-2H3
InChIKeyASSAFQWWVSBXKQ-UHFFFAOYSA-N
XLogP5.40
TPSA39.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.37
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-2-methyl-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-(4-methoxyphenyl)-2-methyl-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (CID 2212299) is 3-(4-methoxyphenyl)-2-methyl-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-(4-methoxyphenyl)-2-methyl-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-(4-methoxyphenyl)-2-methyl-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is COc1ccc(-c2c(C)nn3c(C(F)(F)F)cc(-c4ccccc4)nc23)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-2-methyl-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is ASSAFQWWVSBXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O/c1-13-19(15-8-10-16(28-2)11-9-15)20-25-17(14-6-4-3-5-7-14)12-18(21(22,23)24)27(20)26-13/h3-12H,1-2H3.
What are the key properties of 3-(4-methoxyphenyl)-2-methyl-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
3-(4-methoxyphenyl)-2-methyl-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 383.37 g/mol, XLogP of 5.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-2-methyl-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 2212299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).