2-(1-methylpyrazol-4-yl)-1,3-oxazole-4,5-dicarboxylic acid

C9H7N3O5 — CID 102953946

IUPAC2-(1-methylpyrazol-4-yl)-1,3-oxazole-4,5-dicarboxylic acid
SMILESCn1cc(-c2nc(C(=O)O)c(C(=O)O)o2)cn1
InChIInChI=1S/C9H7N3O5/c1-12-3-4(2-10-12)7-11-5(8(13)14)6(17-7)9(15)16/h2-3H,1H3,(H,13,14)(H,15,16)
InChIKeyPAUVHGBJZZYBSP-UHFFFAOYSA-N
MW237.17 g/mol
LogP0.47
Rot. Bonds3

About 2-(1-methylpyrazol-4-yl)-1,3-oxazole-4,5-dicarboxylic acid

2-(1-methylpyrazol-4-yl)-1,3-oxazole-4,5-dicarboxylic acid (PubChem CID 102953946) has the molecular formula C9H7N3O5 and a molecular weight of 237.17 g/mol. Its IUPAC name is 2-(1-methylpyrazol-4-yl)-1,3-oxazole-4,5-dicarboxylic acid.

Molecular Properties

Compound Name2-(1-methylpyrazol-4-yl)-1,3-oxazole-4,5-dicarboxylic acid
PubChem CID102953946
Molecular FormulaC9H7N3O5
Molecular Weight237.17 g/mol
Exact Mass237.04
IUPAC Name2-(1-methylpyrazol-4-yl)-1,3-oxazole-4,5-dicarboxylic acid
SMILESCn1cc(-c2nc(C(=O)O)c(C(=O)O)o2)cn1
InChIInChI=1S/C9H7N3O5/c1-12-3-4(2-10-12)7-11-5(8(13)14)6(17-7)9(15)16/h2-3H,1H3,(H,13,14)(H,15,16)
InChIKeyPAUVHGBJZZYBSP-UHFFFAOYSA-N
XLogP0.47
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.17
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrazol-4-yl)-1,3-oxazole-4,5-dicarboxylic acid?
The IUPAC name of 2-(1-methylpyrazol-4-yl)-1,3-oxazole-4,5-dicarboxylic acid (CID 102953946) is 2-(1-methylpyrazol-4-yl)-1,3-oxazole-4,5-dicarboxylic acid.
What is the SMILES notation for 2-(1-methylpyrazol-4-yl)-1,3-oxazole-4,5-dicarboxylic acid?
The canonical SMILES for 2-(1-methylpyrazol-4-yl)-1,3-oxazole-4,5-dicarboxylic acid is Cn1cc(-c2nc(C(=O)O)c(C(=O)O)o2)cn1.
What is the InChIKey of 2-(1-methylpyrazol-4-yl)-1,3-oxazole-4,5-dicarboxylic acid?
The InChIKey is PAUVHGBJZZYBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O5/c1-12-3-4(2-10-12)7-11-5(8(13)14)6(17-7)9(15)16/h2-3H,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-(1-methylpyrazol-4-yl)-1,3-oxazole-4,5-dicarboxylic acid?
2-(1-methylpyrazol-4-yl)-1,3-oxazole-4,5-dicarboxylic acid has a molecular weight of 237.17 g/mol, XLogP of 0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrazol-4-yl)-1,3-oxazole-4,5-dicarboxylic acid is sourced from PubChem (CID 102953946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).