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

C22H18F3N3O2 — CID 15991498

IUPAC3-(3,4-dimethoxyphenyl)-2-methyl-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCOc1ccc(-c2c(C)nn3c(C(F)(F)F)cc(-c4ccccc4)nc23)cc1OC
InChIInChI=1S/C22H18F3N3O2/c1-13-20(15-9-10-17(29-2)18(11-15)30-3)21-26-16(14-7-5-4-6-8-14)12-19(22(23,24)25)28(21)27-13/h4-12H,1-3H3
InChIKeyVGHFQWJXBGIPOF-UHFFFAOYSA-N
MW413.40 g/mol
LogP5.41
Rot. Bonds4

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

3-(3,4-dimethoxyphenyl)-2-methyl-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (PubChem CID 15991498) has the molecular formula C22H18F3N3O2 and a molecular weight of 413.40 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-2-methyl-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-2-methyl-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
PubChem CID15991498
Molecular FormulaC22H18F3N3O2
Molecular Weight413.40 g/mol
Exact Mass413.14
IUPAC Name3-(3,4-dimethoxyphenyl)-2-methyl-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCOc1ccc(-c2c(C)nn3c(C(F)(F)F)cc(-c4ccccc4)nc23)cc1OC
InChIInChI=1S/C22H18F3N3O2/c1-13-20(15-9-10-17(29-2)18(11-15)30-3)21-26-16(14-7-5-4-6-8-14)12-19(22(23,24)25)28(21)27-13/h4-12H,1-3H3
InChIKeyVGHFQWJXBGIPOF-UHFFFAOYSA-N
XLogP5.41
TPSA48.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.40
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-2-methyl-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-2-methyl-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (CID 15991498) is 3-(3,4-dimethoxyphenyl)-2-methyl-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-2-methyl-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-2-methyl-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is COc1ccc(-c2c(C)nn3c(C(F)(F)F)cc(-c4ccccc4)nc23)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-2-methyl-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is VGHFQWJXBGIPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O2/c1-13-20(15-9-10-17(29-2)18(11-15)30-3)21-26-16(14-7-5-4-6-8-14)12-19(22(23,24)25)28(21)27-13/h4-12H,1-3H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-2-methyl-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
3-(3,4-dimethoxyphenyl)-2-methyl-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 413.40 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-2-methyl-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 15991498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).