2-(carboxymethyl)-3-oxo-1H-pyrazole-5-carboxylic acid

C6H6N2O5 — CID 14389079

IUPAC2-(carboxymethyl)-3-oxo-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)Cn1[nH]c(C(=O)O)cc1=O
InChIInChI=1S/C6H6N2O5/c9-4-1-3(6(12)13)7-8(4)2-5(10)11/h1,7H,2H2,(H,10,11)(H,12,13)
InChIKeyDROMUQKGBHBTEV-UHFFFAOYSA-N
MW186.12 g/mol
LogP-1.04
Rot. Bonds3

About 2-(carboxymethyl)-3-oxo-1H-pyrazole-5-carboxylic acid

2-(carboxymethyl)-3-oxo-1H-pyrazole-5-carboxylic acid (PubChem CID 14389079) has the molecular formula C6H6N2O5 and a molecular weight of 186.12 g/mol. Its IUPAC name is 2-(carboxymethyl)-3-oxo-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(carboxymethyl)-3-oxo-1H-pyrazole-5-carboxylic acid
PubChem CID14389079
Molecular FormulaC6H6N2O5
Molecular Weight186.12 g/mol
Exact Mass186.03
IUPAC Name2-(carboxymethyl)-3-oxo-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)Cn1[nH]c(C(=O)O)cc1=O
InChIInChI=1S/C6H6N2O5/c9-4-1-3(6(12)13)7-8(4)2-5(10)11/h1,7H,2H2,(H,10,11)(H,12,13)
InChIKeyDROMUQKGBHBTEV-UHFFFAOYSA-N
XLogP-1.04
TPSA112.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.12
LogP ≤ 5-1.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethyl)-3-oxo-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 2-(carboxymethyl)-3-oxo-1H-pyrazole-5-carboxylic acid (CID 14389079) is 2-(carboxymethyl)-3-oxo-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 2-(carboxymethyl)-3-oxo-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 2-(carboxymethyl)-3-oxo-1H-pyrazole-5-carboxylic acid is O=C(O)Cn1[nH]c(C(=O)O)cc1=O.
What is the InChIKey of 2-(carboxymethyl)-3-oxo-1H-pyrazole-5-carboxylic acid?
The InChIKey is DROMUQKGBHBTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O5/c9-4-1-3(6(12)13)7-8(4)2-5(10)11/h1,7H,2H2,(H,10,11)(H,12,13).
What are the key properties of 2-(carboxymethyl)-3-oxo-1H-pyrazole-5-carboxylic acid?
2-(carboxymethyl)-3-oxo-1H-pyrazole-5-carboxylic acid has a molecular weight of 186.12 g/mol, XLogP of -1.04, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxymethyl)-3-oxo-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 14389079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).