3-(carboxymethyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid

C6H6N2O5 — CID 82602262

IUPAC3-(carboxymethyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid
SMILESO=C(O)Cc1[nH][nH]c(=O)c1C(=O)O
InChIInChI=1S/C6H6N2O5/c9-3(10)1-2-4(6(12)13)5(11)8-7-2/h1H2,(H,9,10)(H,12,13)(H2,7,8,11)
InChIKeyBQOTUPXWASTYHN-UHFFFAOYSA-N
MW186.12 g/mol
LogP-0.97
Rot. Bonds3

About 3-(carboxymethyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid

3-(carboxymethyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid (PubChem CID 82602262) has the molecular formula C6H6N2O5 and a molecular weight of 186.12 g/mol. Its IUPAC name is 3-(carboxymethyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid
PubChem CID82602262
Molecular FormulaC6H6N2O5
Molecular Weight186.12 g/mol
Exact Mass186.03
IUPAC Name3-(carboxymethyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid
SMILESO=C(O)Cc1[nH][nH]c(=O)c1C(=O)O
InChIInChI=1S/C6H6N2O5/c9-3(10)1-2-4(6(12)13)5(11)8-7-2/h1H2,(H,9,10)(H,12,13)(H2,7,8,11)
InChIKeyBQOTUPXWASTYHN-UHFFFAOYSA-N
XLogP-0.97
TPSA123.25 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.12
LogP ≤ 5-0.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid?
The IUPAC name of 3-(carboxymethyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid (CID 82602262) is 3-(carboxymethyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid.
What is the SMILES notation for 3-(carboxymethyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid?
The canonical SMILES for 3-(carboxymethyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid is O=C(O)Cc1[nH][nH]c(=O)c1C(=O)O.
What is the InChIKey of 3-(carboxymethyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid?
The InChIKey is BQOTUPXWASTYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O5/c9-3(10)1-2-4(6(12)13)5(11)8-7-2/h1H2,(H,9,10)(H,12,13)(H2,7,8,11).
What are the key properties of 3-(carboxymethyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid?
3-(carboxymethyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid has a molecular weight of 186.12 g/mol, XLogP of -0.97, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid is sourced from PubChem (CID 82602262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).