2-(carboxymethyl)pyrazole-3-carboxylic acid

C6H6N2O4 — CID 19485803

IUPAC2-(carboxymethyl)pyrazole-3-carboxylic acid
SMILESO=C(O)Cn1nccc1C(=O)O
InChIInChI=1S/C6H6N2O4/c9-5(10)3-8-4(6(11)12)1-2-7-8/h1-2H,3H2,(H,9,10)(H,11,12)
InChIKeyJFPMBFIUFLIHDL-UHFFFAOYSA-N
MW170.12 g/mol
LogP-0.33
Rot. Bonds3

About 2-(carboxymethyl)pyrazole-3-carboxylic acid

2-(carboxymethyl)pyrazole-3-carboxylic acid (PubChem CID 19485803) has the molecular formula C6H6N2O4 and a molecular weight of 170.12 g/mol. Its IUPAC name is 2-(carboxymethyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name2-(carboxymethyl)pyrazole-3-carboxylic acid
PubChem CID19485803
Molecular FormulaC6H6N2O4
Molecular Weight170.12 g/mol
Exact Mass170.03
IUPAC Name2-(carboxymethyl)pyrazole-3-carboxylic acid
SMILESO=C(O)Cn1nccc1C(=O)O
InChIInChI=1S/C6H6N2O4/c9-5(10)3-8-4(6(11)12)1-2-7-8/h1-2H,3H2,(H,9,10)(H,11,12)
InChIKeyJFPMBFIUFLIHDL-UHFFFAOYSA-N
XLogP-0.33
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.12
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-carboxyethyl)pyrazole-3-carboxylic acid
CID 19494074
2-[5-(ethylcarbamoyl)pyrazol-1-yl]acetic acid
CID 19482640
2-propylpyrazole-3-carboxylic acid
CID 7017775
2-[2-(tert-butylamino)-2-oxoethyl]pyrazole-3-carboxylic acid
CID 60780045
2-(5-methylpyrazol-1-yl)acetic acid
CID 7018400
2-[5-(4-methylpiperidine-1-carbonyl)pyrazol-1-yl]acetic acid
CID 19482326
2-(2-methylpropyl)pyrazole-3-carboxylic acid
CID 19619900
2-[2-oxo-2-(pyridin-4-ylamino)ethyl]pyrazole-3-carboxylic acid
CID 19482824
2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazole-3-carboxylic acid
CID 60780092
2-[2-(dibenzylamino)-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485670
2-(3,3,3-trifluoropropyl)pyrazole-3-carboxylic acid
CID 50896725
2-[(4-chlorophenyl)methyl]pyrazole-3-carboxylic acid
CID 60780144

Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethyl)pyrazole-3-carboxylic acid?
The IUPAC name of 2-(carboxymethyl)pyrazole-3-carboxylic acid (CID 19485803) is 2-(carboxymethyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 2-(carboxymethyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 2-(carboxymethyl)pyrazole-3-carboxylic acid is O=C(O)Cn1nccc1C(=O)O.
What is the InChIKey of 2-(carboxymethyl)pyrazole-3-carboxylic acid?
The InChIKey is JFPMBFIUFLIHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O4/c9-5(10)3-8-4(6(11)12)1-2-7-8/h1-2H,3H2,(H,9,10)(H,11,12).
What are the key properties of 2-(carboxymethyl)pyrazole-3-carboxylic acid?
2-(carboxymethyl)pyrazole-3-carboxylic acid has a molecular weight of 170.12 g/mol, XLogP of -0.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxymethyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 19485803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).