methyl 3-bromo-5-(4-fluorophenyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-7-carboxylate

C15H8BrF4N3O2 — CID 44822374

IUPACmethyl 3-bromo-5-(4-fluorophenyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-7-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(F)cc2)nc2c(Br)c(C(F)(F)F)nn12
InChIInChI=1S/C15H8BrF4N3O2/c1-25-14(24)10-6-9(7-2-4-8(17)5-3-7)21-13-11(16)12(15(18,19)20)22-23(10)13/h2-6H,1H3
InChIKeyGCZHQVZLCYHLRF-UHFFFAOYSA-N
MW418.14 g/mol
LogP4.10
Rot. Bonds2

About methyl 3-bromo-5-(4-fluorophenyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-7-carboxylate

methyl 3-bromo-5-(4-fluorophenyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-7-carboxylate (PubChem CID 44822374) has the molecular formula C15H8BrF4N3O2 and a molecular weight of 418.14 g/mol. Its IUPAC name is methyl 3-bromo-5-(4-fluorophenyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-bromo-5-(4-fluorophenyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-7-carboxylate
PubChem CID44822374
Molecular FormulaC15H8BrF4N3O2
Molecular Weight418.14 g/mol
Exact Mass416.97
IUPAC Namemethyl 3-bromo-5-(4-fluorophenyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-7-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(F)cc2)nc2c(Br)c(C(F)(F)F)nn12
InChIInChI=1S/C15H8BrF4N3O2/c1-25-14(24)10-6-9(7-2-4-8(17)5-3-7)21-13-11(16)12(15(18,19)20)22-23(10)13/h2-6H,1H3
InChIKeyGCZHQVZLCYHLRF-UHFFFAOYSA-N
XLogP4.10
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.14
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-5-(4-fluorophenyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-7-carboxylate?
The IUPAC name of methyl 3-bromo-5-(4-fluorophenyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-7-carboxylate (CID 44822374) is methyl 3-bromo-5-(4-fluorophenyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-7-carboxylate.
What is the SMILES notation for methyl 3-bromo-5-(4-fluorophenyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-7-carboxylate?
The canonical SMILES for methyl 3-bromo-5-(4-fluorophenyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-7-carboxylate is COC(=O)c1cc(-c2ccc(F)cc2)nc2c(Br)c(C(F)(F)F)nn12.
What is the InChIKey of methyl 3-bromo-5-(4-fluorophenyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-7-carboxylate?
The InChIKey is GCZHQVZLCYHLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrF4N3O2/c1-25-14(24)10-6-9(7-2-4-8(17)5-3-7)21-13-11(16)12(15(18,19)20)22-23(10)13/h2-6H,1H3.
What are the key properties of methyl 3-bromo-5-(4-fluorophenyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-7-carboxylate?
methyl 3-bromo-5-(4-fluorophenyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-7-carboxylate has a molecular weight of 418.14 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-5-(4-fluorophenyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-7-carboxylate is sourced from PubChem (CID 44822374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).