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

C21H16F3N3O — CID 1294450

IUPAC2-(4-methoxyphenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCOc1ccc(-c2cc3nc(-c4ccc(C)cc4)cc(C(F)(F)F)n3n2)cc1
InChIInChI=1S/C21H16F3N3O/c1-13-3-5-14(6-4-13)17-11-19(21(22,23)24)27-20(25-17)12-18(26-27)15-7-9-16(28-2)10-8-15/h3-12H,1-2H3
InChIKeyWLRHETKQDOFTPN-UHFFFAOYSA-N
MW383.37 g/mol
LogP5.40
Rot. Bonds3

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

2-(4-methoxyphenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (PubChem CID 1294450) has the molecular formula C21H16F3N3O and a molecular weight of 383.37 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
PubChem CID1294450
Molecular FormulaC21H16F3N3O
Molecular Weight383.37 g/mol
Exact Mass383.12
IUPAC Name2-(4-methoxyphenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCOc1ccc(-c2cc3nc(-c4ccc(C)cc4)cc(C(F)(F)F)n3n2)cc1
InChIInChI=1S/C21H16F3N3O/c1-13-3-5-14(6-4-13)17-11-19(21(22,23)24)27-20(25-17)12-18(26-27)15-7-9-16(28-2)10-8-15/h3-12H,1-2H3
InChIKeyWLRHETKQDOFTPN-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 2-(4-methoxyphenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 2-(4-methoxyphenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (CID 1294450) is 2-(4-methoxyphenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-(4-methoxyphenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-(4-methoxyphenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is COc1ccc(-c2cc3nc(-c4ccc(C)cc4)cc(C(F)(F)F)n3n2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is WLRHETKQDOFTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O/c1-13-3-5-14(6-4-13)17-11-19(21(22,23)24)27-20(25-17)12-18(26-27)15-7-9-16(28-2)10-8-15/h3-12H,1-2H3.
What are the key properties of 2-(4-methoxyphenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
2-(4-methoxyphenyl)-5-(4-methylphenyl)-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 2-(4-methoxyphenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 1294450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).