5-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-oxopyran-3-carboxamide

C17H14BrN3O4 — CID 661972

IUPAC5-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-oxopyran-3-carboxamide
SMILESCc1c(NC(=O)c2coc(=O)c(Br)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C17H14BrN3O4/c1-10-14(19-15(22)11-8-13(18)17(24)25-9-11)16(23)21(20(10)2)12-6-4-3-5-7-12/h3-9H,1-2H3,(H,19,22)
InChIKeyQTFUMERTTWGUSZ-UHFFFAOYSA-N
MW404.22 g/mol
LogP2.45
Rot. Bonds3

About 5-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-oxopyran-3-carboxamide

5-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-oxopyran-3-carboxamide (PubChem CID 661972) has the molecular formula C17H14BrN3O4 and a molecular weight of 404.22 g/mol. Its IUPAC name is 5-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-oxopyran-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-oxopyran-3-carboxamide
PubChem CID661972
Molecular FormulaC17H14BrN3O4
Molecular Weight404.22 g/mol
Exact Mass403.02
IUPAC Name5-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-oxopyran-3-carboxamide
SMILESCc1c(NC(=O)c2coc(=O)c(Br)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C17H14BrN3O4/c1-10-14(19-15(22)11-8-13(18)17(24)25-9-11)16(23)21(20(10)2)12-6-4-3-5-7-12/h3-9H,1-2H3,(H,19,22)
InChIKeyQTFUMERTTWGUSZ-UHFFFAOYSA-N
XLogP2.45
TPSA86.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.22
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-oxopyran-3-carboxamide?
The IUPAC name of 5-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-oxopyran-3-carboxamide (CID 661972) is 5-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-oxopyran-3-carboxamide.
What is the SMILES notation for 5-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-oxopyran-3-carboxamide?
The canonical SMILES for 5-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-oxopyran-3-carboxamide is Cc1c(NC(=O)c2coc(=O)c(Br)c2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 5-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-oxopyran-3-carboxamide?
The InChIKey is QTFUMERTTWGUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O4/c1-10-14(19-15(22)11-8-13(18)17(24)25-9-11)16(23)21(20(10)2)12-6-4-3-5-7-12/h3-9H,1-2H3,(H,19,22).
What are the key properties of 5-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-oxopyran-3-carboxamide?
5-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-oxopyran-3-carboxamide has a molecular weight of 404.22 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-oxopyran-3-carboxamide is sourced from PubChem (CID 661972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).