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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Related Compounds

2-(3,5-dimethylphenyl)-1,3-oxazole-4,5-dicarboxylic acid
CID 102953844
N-(2-benzamidocyclobutyl)-4-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazole-5-carboxamide
CID 166398917
2-(4-tert-butylphenyl)-1,3-oxazole-4,5-dicarboxylic acid
CID 102953817
[5-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazol-4-yl]-[(3R)-3-methylpiperazin-1-yl]methanone
CID 124614105
(2S)-4-methyl-2-[[5-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazole-4-carbonyl]amino]pentanoic acid
CID 119361397
(4-amino-3,3-dimethylpiperidin-1-yl)-[5-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazol-4-yl]methanone
CID 120818131
[5-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazol-4-yl]-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119470340
5-methyl-2-(1-methylpyrazol-4-yl)-N-pyrrolidin-3-yl-1,3-oxazole-4-carboxamide;hydrochloride
CID 119449966
2-(1-methylpyrazol-4-yl)-3,1-benzoxazin-4-one
CID 57362272
[5-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazol-4-yl]-[4-(2-methylphenyl)piperidin-1-yl]methanone
CID 126782330
(2,2-dioxo-2λ6-thia-3-azaspiro[4.4]nonan-3-yl)-[4-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazol-5-yl]methanone
CID 167835758
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-methyl-2-(1-methylpyrazol-4-yl)-1,3-oxazole-5-carboxamide
CID 166409923

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).