3-(3-oxo-4H-1,4-benzoxazin-8-yl)-1H-pyrazole-5-carboxylic acid

C12H9N3O4 — CID 117401126

IUPAC3-(3-oxo-4H-1,4-benzoxazin-8-yl)-1H-pyrazole-5-carboxylic acid
SMILESO=C1COc2c(cccc2-c2cc(C(=O)O)[nH]n2)N1
InChIInChI=1S/C12H9N3O4/c16-10-5-19-11-6(2-1-3-7(11)13-10)8-4-9(12(17)18)15-14-8/h1-4H,5H2,(H,13,16)(H,14,15)(H,17,18)
InChIKeyRUAYIILLGRSFEM-UHFFFAOYSA-N
MW259.22 g/mol
LogP1.11
Rot. Bonds2

About 3-(3-oxo-4H-1,4-benzoxazin-8-yl)-1H-pyrazole-5-carboxylic acid

3-(3-oxo-4H-1,4-benzoxazin-8-yl)-1H-pyrazole-5-carboxylic acid (PubChem CID 117401126) has the molecular formula C12H9N3O4 and a molecular weight of 259.22 g/mol. Its IUPAC name is 3-(3-oxo-4H-1,4-benzoxazin-8-yl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3-oxo-4H-1,4-benzoxazin-8-yl)-1H-pyrazole-5-carboxylic acid
PubChem CID117401126
Molecular FormulaC12H9N3O4
Molecular Weight259.22 g/mol
Exact Mass259.06
IUPAC Name3-(3-oxo-4H-1,4-benzoxazin-8-yl)-1H-pyrazole-5-carboxylic acid
SMILESO=C1COc2c(cccc2-c2cc(C(=O)O)[nH]n2)N1
InChIInChI=1S/C12H9N3O4/c16-10-5-19-11-6(2-1-3-7(11)13-10)8-4-9(12(17)18)15-14-8/h1-4H,5H2,(H,13,16)(H,14,15)(H,17,18)
InChIKeyRUAYIILLGRSFEM-UHFFFAOYSA-N
XLogP1.11
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.22
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-oxo-4H-1,4-benzoxazin-8-yl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-(3-oxo-4H-1,4-benzoxazin-8-yl)-1H-pyrazole-5-carboxylic acid (CID 117401126) is 3-(3-oxo-4H-1,4-benzoxazin-8-yl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(3-oxo-4H-1,4-benzoxazin-8-yl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(3-oxo-4H-1,4-benzoxazin-8-yl)-1H-pyrazole-5-carboxylic acid is O=C1COc2c(cccc2-c2cc(C(=O)O)[nH]n2)N1.
What is the InChIKey of 3-(3-oxo-4H-1,4-benzoxazin-8-yl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is RUAYIILLGRSFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O4/c16-10-5-19-11-6(2-1-3-7(11)13-10)8-4-9(12(17)18)15-14-8/h1-4H,5H2,(H,13,16)(H,14,15)(H,17,18).
What are the key properties of 3-(3-oxo-4H-1,4-benzoxazin-8-yl)-1H-pyrazole-5-carboxylic acid?
3-(3-oxo-4H-1,4-benzoxazin-8-yl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 259.22 g/mol, XLogP of 1.11, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxo-4H-1,4-benzoxazin-8-yl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 117401126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).