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

C20H13ClF3N3O — CID 2823450

IUPAC2-(4-chlorophenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3nc(-c4ccc(Cl)cc4)cc3n2)cc1
InChIInChI=1S/C20H13ClF3N3O/c1-28-15-8-4-12(5-9-15)16-10-18(20(22,23)24)27-19(25-16)11-17(26-27)13-2-6-14(21)7-3-13/h2-11H,1H3
InChIKeyAQMMVZARQOOOEH-UHFFFAOYSA-N
MW403.79 g/mol
LogP5.74
Rot. Bonds3

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

2-(4-chlorophenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (PubChem CID 2823450) has the molecular formula C20H13ClF3N3O and a molecular weight of 403.79 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
PubChem CID2823450
Molecular FormulaC20H13ClF3N3O
Molecular Weight403.79 g/mol
Exact Mass403.07
IUPAC Name2-(4-chlorophenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3nc(-c4ccc(Cl)cc4)cc3n2)cc1
InChIInChI=1S/C20H13ClF3N3O/c1-28-15-8-4-12(5-9-15)16-10-18(20(22,23)24)27-19(25-16)11-17(26-27)13-2-6-14(21)7-3-13/h2-11H,1H3
InChIKeyAQMMVZARQOOOEH-UHFFFAOYSA-N
XLogP5.74
TPSA39.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.79
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 2-(4-chlorophenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (CID 2823450) is 2-(4-chlorophenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-(4-chlorophenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-(4-chlorophenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is COc1ccc(-c2cc(C(F)(F)F)n3nc(-c4ccc(Cl)cc4)cc3n2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is AQMMVZARQOOOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3N3O/c1-28-15-8-4-12(5-9-15)16-10-18(20(22,23)24)27-19(25-16)11-17(26-27)13-2-6-14(21)7-3-13/h2-11H,1H3.
What are the key properties of 2-(4-chlorophenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
2-(4-chlorophenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 403.79 g/mol, XLogP of 5.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 2823450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).