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

C21H16F3N3O2 — CID 1241324

IUPAC5-(3,4-dimethoxyphenyl)-2-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3nc(-c4ccccc4)cc3n2)cc1OC
InChIInChI=1S/C21H16F3N3O2/c1-28-17-9-8-14(10-18(17)29-2)15-11-19(21(22,23)24)27-20(25-15)12-16(26-27)13-6-4-3-5-7-13/h3-12H,1-2H3
InChIKeyBNAZAMMTBPPLGI-UHFFFAOYSA-N
MW399.37 g/mol
LogP5.10
Rot. Bonds4

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

5-(3,4-dimethoxyphenyl)-2-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (PubChem CID 1241324) has the molecular formula C21H16F3N3O2 and a molecular weight of 399.37 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-2-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-2-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
PubChem CID1241324
Molecular FormulaC21H16F3N3O2
Molecular Weight399.37 g/mol
Exact Mass399.12
IUPAC Name5-(3,4-dimethoxyphenyl)-2-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3nc(-c4ccccc4)cc3n2)cc1OC
InChIInChI=1S/C21H16F3N3O2/c1-28-17-9-8-14(10-18(17)29-2)15-11-19(21(22,23)24)27-20(25-15)12-16(26-27)13-6-4-3-5-7-13/h3-12H,1-2H3
InChIKeyBNAZAMMTBPPLGI-UHFFFAOYSA-N
XLogP5.10
TPSA48.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.37
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-2-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-2-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (CID 1241324) is 5-(3,4-dimethoxyphenyl)-2-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-2-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-2-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is COc1ccc(-c2cc(C(F)(F)F)n3nc(-c4ccccc4)cc3n2)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-2-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is BNAZAMMTBPPLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O2/c1-28-17-9-8-14(10-18(17)29-2)15-11-19(21(22,23)24)27-20(25-15)12-16(26-27)13-6-4-3-5-7-13/h3-12H,1-2H3.
What are the key properties of 5-(3,4-dimethoxyphenyl)-2-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
5-(3,4-dimethoxyphenyl)-2-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 399.37 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-2-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 1241324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).