(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate

C23H15BrN4O3S — CID 16503730

IUPAC(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
SMILESO=C(OCc1cc(=O)n2cc(Br)ccc2n1)c1cc(-c2cccs2)nn1-c1ccccc1
InChIInChI=1S/C23H15BrN4O3S/c24-15-8-9-21-25-16(11-22(29)27(21)13-15)14-31-23(30)19-12-18(20-7-4-10-32-20)26-28(19)17-5-2-1-3-6-17/h1-13H,14H2
InChIKeyYBUXCUNENRRHKF-UHFFFAOYSA-N
MW507.37 g/mol
LogP4.73
Rot. Bonds5

About (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate

(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate (PubChem CID 16503730) has the molecular formula C23H15BrN4O3S and a molecular weight of 507.37 g/mol. Its IUPAC name is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate.

Molecular Properties

Compound Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
PubChem CID16503730
Molecular FormulaC23H15BrN4O3S
Molecular Weight507.37 g/mol
Exact Mass506.00
IUPAC Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
SMILESO=C(OCc1cc(=O)n2cc(Br)ccc2n1)c1cc(-c2cccs2)nn1-c1ccccc1
InChIInChI=1S/C23H15BrN4O3S/c24-15-8-9-21-25-16(11-22(29)27(21)13-15)14-31-23(30)19-12-18(20-7-4-10-32-20)26-28(19)17-5-2-1-3-6-17/h1-13H,14H2
InChIKeyYBUXCUNENRRHKF-UHFFFAOYSA-N
XLogP4.73
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.37
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
The IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate (CID 16503730) is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate.
What is the SMILES notation for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
The canonical SMILES for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate is O=C(OCc1cc(=O)n2cc(Br)ccc2n1)c1cc(-c2cccs2)nn1-c1ccccc1.
What is the InChIKey of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
The InChIKey is YBUXCUNENRRHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrN4O3S/c24-15-8-9-21-25-16(11-22(29)27(21)13-15)14-31-23(30)19-12-18(20-7-4-10-32-20)26-28(19)17-5-2-1-3-6-17/h1-13H,14H2.
What are the key properties of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate?
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate has a molecular weight of 507.37 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate is sourced from PubChem (CID 16503730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).