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

C18H13BrFN5O2 — CID 134430705

IUPACmethyl 2-(4-bromo-2-fluorophenyl)-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cc(-c2cnn(C)c2)n2nc(-c3ccc(Br)cc3F)cc2n1
InChIInChI=1S/C18H13BrFN5O2/c1-24-9-10(8-21-24)16-6-15(18(26)27-2)22-17-7-14(23-25(16)17)12-4-3-11(19)5-13(12)20/h3-9H,1-2H3
InChIKeyLKJYTYJJBHHAJW-UHFFFAOYSA-N
MW430.24 g/mol
LogP3.48
Rot. Bonds3

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

methyl 2-(4-bromo-2-fluorophenyl)-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 134430705) has the molecular formula C18H13BrFN5O2 and a molecular weight of 430.24 g/mol. Its IUPAC name is methyl 2-(4-bromo-2-fluorophenyl)-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-bromo-2-fluorophenyl)-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-5-carboxylate
PubChem CID134430705
Molecular FormulaC18H13BrFN5O2
Molecular Weight430.24 g/mol
Exact Mass429.02
IUPAC Namemethyl 2-(4-bromo-2-fluorophenyl)-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cc(-c2cnn(C)c2)n2nc(-c3ccc(Br)cc3F)cc2n1
InChIInChI=1S/C18H13BrFN5O2/c1-24-9-10(8-21-24)16-6-15(18(26)27-2)22-17-7-14(23-25(16)17)12-4-3-11(19)5-13(12)20/h3-9H,1-2H3
InChIKeyLKJYTYJJBHHAJW-UHFFFAOYSA-N
XLogP3.48
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.24
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromo-2-fluorophenyl)-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-5-carboxylate?
The IUPAC name of methyl 2-(4-bromo-2-fluorophenyl)-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-5-carboxylate (CID 134430705) is methyl 2-(4-bromo-2-fluorophenyl)-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-(4-bromo-2-fluorophenyl)-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-(4-bromo-2-fluorophenyl)-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-5-carboxylate is COC(=O)c1cc(-c2cnn(C)c2)n2nc(-c3ccc(Br)cc3F)cc2n1.
What is the InChIKey of methyl 2-(4-bromo-2-fluorophenyl)-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-5-carboxylate?
The InChIKey is LKJYTYJJBHHAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrFN5O2/c1-24-9-10(8-21-24)16-6-15(18(26)27-2)22-17-7-14(23-25(16)17)12-4-3-11(19)5-13(12)20/h3-9H,1-2H3.
What are the key properties of methyl 2-(4-bromo-2-fluorophenyl)-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-5-carboxylate?
methyl 2-(4-bromo-2-fluorophenyl)-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 430.24 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromo-2-fluorophenyl)-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 134430705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).