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

C22H17BrF3N3O2 — CID 66522146

IUPAC5-(3-bromophenyl)-3-(3,4-dimethoxyphenyl)-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCOc1ccc(-c2c(C)nn3c(C(F)(F)F)cc(-c4cccc(Br)c4)nc23)cc1OC
InChIInChI=1S/C22H17BrF3N3O2/c1-12-20(14-7-8-17(30-2)18(10-14)31-3)21-27-16(13-5-4-6-15(23)9-13)11-19(22(24,25)26)29(21)28-12/h4-11H,1-3H3
InChIKeyUBTWJXYMWLNEPK-UHFFFAOYSA-N
MW492.30 g/mol
LogP6.17
Rot. Bonds4

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

5-(3-bromophenyl)-3-(3,4-dimethoxyphenyl)-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (PubChem CID 66522146) has the molecular formula C22H17BrF3N3O2 and a molecular weight of 492.30 g/mol. Its IUPAC name is 5-(3-bromophenyl)-3-(3,4-dimethoxyphenyl)-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-(3-bromophenyl)-3-(3,4-dimethoxyphenyl)-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
PubChem CID66522146
Molecular FormulaC22H17BrF3N3O2
Molecular Weight492.30 g/mol
Exact Mass491.05
IUPAC Name5-(3-bromophenyl)-3-(3,4-dimethoxyphenyl)-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCOc1ccc(-c2c(C)nn3c(C(F)(F)F)cc(-c4cccc(Br)c4)nc23)cc1OC
InChIInChI=1S/C22H17BrF3N3O2/c1-12-20(14-7-8-17(30-2)18(10-14)31-3)21-27-16(13-5-4-6-15(23)9-13)11-19(22(24,25)26)29(21)28-12/h4-11H,1-3H3
InChIKeyUBTWJXYMWLNEPK-UHFFFAOYSA-N
XLogP6.17
TPSA48.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.30
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-bromophenyl)-3-(3,4-dimethoxyphenyl)-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 5-(3-bromophenyl)-3-(3,4-dimethoxyphenyl)-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (CID 66522146) is 5-(3-bromophenyl)-3-(3,4-dimethoxyphenyl)-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-(3-bromophenyl)-3-(3,4-dimethoxyphenyl)-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-(3-bromophenyl)-3-(3,4-dimethoxyphenyl)-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is COc1ccc(-c2c(C)nn3c(C(F)(F)F)cc(-c4cccc(Br)c4)nc23)cc1OC.
What is the InChIKey of 5-(3-bromophenyl)-3-(3,4-dimethoxyphenyl)-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is UBTWJXYMWLNEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrF3N3O2/c1-12-20(14-7-8-17(30-2)18(10-14)31-3)21-27-16(13-5-4-6-15(23)9-13)11-19(22(24,25)26)29(21)28-12/h4-11H,1-3H3.
What are the key properties of 5-(3-bromophenyl)-3-(3,4-dimethoxyphenyl)-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
5-(3-bromophenyl)-3-(3,4-dimethoxyphenyl)-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 492.30 g/mol, XLogP of 6.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromophenyl)-3-(3,4-dimethoxyphenyl)-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 66522146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).