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

C20H13BrF3N3 — CID 15991295

IUPAC2-(3-bromophenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCc1ccc(-c2cc(C(F)(F)F)n3nc(-c4cccc(Br)c4)cc3n2)cc1
InChIInChI=1S/C20H13BrF3N3/c1-12-5-7-13(8-6-12)16-10-18(20(22,23)24)27-19(25-16)11-17(26-27)14-3-2-4-15(21)9-14/h2-11H,1H3
InChIKeyPDYNDTWZQYVAAF-UHFFFAOYSA-N
MW432.24 g/mol
LogP6.15
Rot. Bonds2

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

2-(3-bromophenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (PubChem CID 15991295) has the molecular formula C20H13BrF3N3 and a molecular weight of 432.24 g/mol. Its IUPAC name is 2-(3-bromophenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-(3-bromophenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
PubChem CID15991295
Molecular FormulaC20H13BrF3N3
Molecular Weight432.24 g/mol
Exact Mass431.02
IUPAC Name2-(3-bromophenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCc1ccc(-c2cc(C(F)(F)F)n3nc(-c4cccc(Br)c4)cc3n2)cc1
InChIInChI=1S/C20H13BrF3N3/c1-12-5-7-13(8-6-12)16-10-18(20(22,23)24)27-19(25-16)11-17(26-27)14-3-2-4-15(21)9-14/h2-11H,1H3
InChIKeyPDYNDTWZQYVAAF-UHFFFAOYSA-N
XLogP6.15
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.24
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 2-(3-bromophenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (CID 15991295) is 2-(3-bromophenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-(3-bromophenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-(3-bromophenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is Cc1ccc(-c2cc(C(F)(F)F)n3nc(-c4cccc(Br)c4)cc3n2)cc1.
What is the InChIKey of 2-(3-bromophenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is PDYNDTWZQYVAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrF3N3/c1-12-5-7-13(8-6-12)16-10-18(20(22,23)24)27-19(25-16)11-17(26-27)14-3-2-4-15(21)9-14/h2-11H,1H3.
What are the key properties of 2-(3-bromophenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
2-(3-bromophenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 432.24 g/mol, XLogP of 6.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 15991295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).