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

C7H8N2O5 — CID 19897310

IUPAC2-(1-carboxyethyl)-3-oxo-1H-pyrazole-5-carboxylic acid
SMILESCC(C(=O)O)n1[nH]c(C(=O)O)cc1=O
InChIInChI=1S/C7H8N2O5/c1-3(6(11)12)9-5(10)2-4(8-9)7(13)14/h2-3,8H,1H3,(H,11,12)(H,13,14)
InChIKeyVXSGTXPZWHQSMJ-UHFFFAOYSA-N
MW200.15 g/mol
LogP-0.48
Rot. Bonds3

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

2-(1-carboxyethyl)-3-oxo-1H-pyrazole-5-carboxylic acid (PubChem CID 19897310) has the molecular formula C7H8N2O5 and a molecular weight of 200.15 g/mol. Its IUPAC name is 2-(1-carboxyethyl)-3-oxo-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(1-carboxyethyl)-3-oxo-1H-pyrazole-5-carboxylic acid
PubChem CID19897310
Molecular FormulaC7H8N2O5
Molecular Weight200.15 g/mol
Exact Mass200.04
IUPAC Name2-(1-carboxyethyl)-3-oxo-1H-pyrazole-5-carboxylic acid
SMILESCC(C(=O)O)n1[nH]c(C(=O)O)cc1=O
InChIInChI=1S/C7H8N2O5/c1-3(6(11)12)9-5(10)2-4(8-9)7(13)14/h2-3,8H,1H3,(H,11,12)(H,13,14)
InChIKeyVXSGTXPZWHQSMJ-UHFFFAOYSA-N
XLogP-0.48
TPSA112.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.15
LogP ≤ 5-0.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-hydroxy-1-methyl-1H-pyrazole-5-carboxylic acid
CID 12247742
5-hydroxy-1-methyl-1H-pyrazole-3-carboxylic acid
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1-ethyl-5-hydroxy-1H-pyrazole-3-carboxylic acid
CID 83872844
2-(carboxymethyl)-3-oxo-1H-pyrazole-5-carboxylic acid
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3-oxo-2-propan-2-yl-1H-pyrazole-5-carboxylic acid
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2-(5-hydroxy-3-methyl-1H-pyrazol-1-yl)acetic acid
CID 19897299
2-(5-methyl-3-oxo-1H-pyrazol-2-yl)propanoic acid
CID 20193789
2-(3-methyl-5-oxo-1H-pyrazol-2-yl)propanoic acid
CID 20548806
2-(2-carboxyethyl)-3-oxo-1H-pyrazole-5-carboxylic acid
CID 21501930
2-(cyanomethyl)-3-oxo-1H-pyrazole-5-carboxylic acid
CID 21501948
2-[acetyl(methyl)amino]-5-oxo-1H-pyrazole-3-carboxylic acid
CID 57076367
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CID 59148634

Frequently Asked Questions

What is the IUPAC name of 2-(1-carboxyethyl)-3-oxo-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 2-(1-carboxyethyl)-3-oxo-1H-pyrazole-5-carboxylic acid (CID 19897310) is 2-(1-carboxyethyl)-3-oxo-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 2-(1-carboxyethyl)-3-oxo-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 2-(1-carboxyethyl)-3-oxo-1H-pyrazole-5-carboxylic acid is CC(C(=O)O)n1[nH]c(C(=O)O)cc1=O.
What is the InChIKey of 2-(1-carboxyethyl)-3-oxo-1H-pyrazole-5-carboxylic acid?
The InChIKey is VXSGTXPZWHQSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O5/c1-3(6(11)12)9-5(10)2-4(8-9)7(13)14/h2-3,8H,1H3,(H,11,12)(H,13,14).
What are the key properties of 2-(1-carboxyethyl)-3-oxo-1H-pyrazole-5-carboxylic acid?
2-(1-carboxyethyl)-3-oxo-1H-pyrazole-5-carboxylic acid has a molecular weight of 200.15 g/mol, XLogP of -0.48, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-carboxyethyl)-3-oxo-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 19897310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).