5-(carboxymethyl)-1H-pyrazole-4-carboxylic acid

C6H6N2O4 — CID 82598112

IUPAC5-(carboxymethyl)-1H-pyrazole-4-carboxylic acid
SMILESO=C(O)Cc1[nH]ncc1C(=O)O
InChIInChI=1S/C6H6N2O4/c9-5(10)1-4-3(6(11)12)2-7-8-4/h2H,1H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyAUIACXPRWVPFHR-UHFFFAOYSA-N
MW170.12 g/mol
LogP-0.26
Rot. Bonds3

About 5-(carboxymethyl)-1H-pyrazole-4-carboxylic acid

5-(carboxymethyl)-1H-pyrazole-4-carboxylic acid (PubChem CID 82598112) has the molecular formula C6H6N2O4 and a molecular weight of 170.12 g/mol. Its IUPAC name is 5-(carboxymethyl)-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(carboxymethyl)-1H-pyrazole-4-carboxylic acid
PubChem CID82598112
Molecular FormulaC6H6N2O4
Molecular Weight170.12 g/mol
Exact Mass170.03
IUPAC Name5-(carboxymethyl)-1H-pyrazole-4-carboxylic acid
SMILESO=C(O)Cc1[nH]ncc1C(=O)O
InChIInChI=1S/C6H6N2O4/c9-5(10)1-4-3(6(11)12)2-7-8-4/h2H,1H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyAUIACXPRWVPFHR-UHFFFAOYSA-N
XLogP-0.26
TPSA103.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.12
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(carboxymethyl)-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 5-(carboxymethyl)-1H-pyrazole-4-carboxylic acid (CID 82598112) is 5-(carboxymethyl)-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(carboxymethyl)-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 5-(carboxymethyl)-1H-pyrazole-4-carboxylic acid is O=C(O)Cc1[nH]ncc1C(=O)O.
What is the InChIKey of 5-(carboxymethyl)-1H-pyrazole-4-carboxylic acid?
The InChIKey is AUIACXPRWVPFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O4/c9-5(10)1-4-3(6(11)12)2-7-8-4/h2H,1H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 5-(carboxymethyl)-1H-pyrazole-4-carboxylic acid?
5-(carboxymethyl)-1H-pyrazole-4-carboxylic acid has a molecular weight of 170.12 g/mol, XLogP of -0.26, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(carboxymethyl)-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 82598112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).