2-(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)acetic acid

C8H10N2O5 — CID 23346079

IUPAC2-(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)acetic acid
SMILESCCOC(=O)c1cc(=O)n(CC(=O)O)[nH]1
InChIInChI=1S/C8H10N2O5/c1-2-15-8(14)5-3-6(11)10(9-5)4-7(12)13/h3,9H,2,4H2,1H3,(H,12,13)
InChIKeyLERHADYIRCCWKU-UHFFFAOYSA-N
MW214.18 g/mol
LogP-0.56
Rot. Bonds4

About 2-(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)acetic acid

2-(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)acetic acid (PubChem CID 23346079) has the molecular formula C8H10N2O5 and a molecular weight of 214.18 g/mol. Its IUPAC name is 2-(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)acetic acid.

Molecular Properties

Compound Name2-(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)acetic acid
PubChem CID23346079
Molecular FormulaC8H10N2O5
Molecular Weight214.18 g/mol
Exact Mass214.06
IUPAC Name2-(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)acetic acid
SMILESCCOC(=O)c1cc(=O)n(CC(=O)O)[nH]1
InChIInChI=1S/C8H10N2O5/c1-2-15-8(14)5-3-6(11)10(9-5)4-7(12)13/h3,9H,2,4H2,1H3,(H,12,13)
InChIKeyLERHADYIRCCWKU-UHFFFAOYSA-N
XLogP-0.56
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.18
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(5-hydroxy-3-methyl-1H-pyrazol-1-yl)acetate
CID 21501940
Ethyl 1-methyl-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylate
CID 12492952
ethyl 1-ethyl-3-hydroxy-1H-pyrazole-5-carboxylate
CID 75409812
ethyl 3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxylate
CID 53654179
ethyl 3-oxo-2-(3,3,3-trifluoropropyl)-1H-pyrazole-5-carboxylate
CID 118141423
Ethyl 2-methyl-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylate
CID 639724
ethyl (Z)-3-amino-2-(3,6-dioxo-1H-pyridazin-2-yl)but-2-enoate
CID 5973153
ethyl 3-amino-2-(3,6-dioxo-1H-pyridazin-2-yl)but-2-enoate
CID 337001
5-Hydroxy-1-[2-(4-morpholinyl)ethyl]-1h-pyrazole-3-carboxylic acid ethyl ester
CID 20604555
1-Ethoxycarbonylmethyl-5-hydroxy-1H-pyrazole-3-carboxylic acid ethyl ester
CID 21062966
ethyl 2-(cyanomethyl)-3-oxo-1H-pyrazole-5-carboxylate
CID 21501937
Ethyl 1-(2-cyanoethyl)-5-oxo-2,5-dihydro-1H-pyrazole-3-carboxylate
CID 21501945

Frequently Asked Questions

What is the IUPAC name of 2-(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)acetic acid?
The IUPAC name of 2-(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)acetic acid (CID 23346079) is 2-(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)acetic acid.
What is the SMILES notation for 2-(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)acetic acid?
The canonical SMILES for 2-(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)acetic acid is CCOC(=O)c1cc(=O)n(CC(=O)O)[nH]1.
What is the InChIKey of 2-(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)acetic acid?
The InChIKey is LERHADYIRCCWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O5/c1-2-15-8(14)5-3-6(11)10(9-5)4-7(12)13/h3,9H,2,4H2,1H3,(H,12,13).
What are the key properties of 2-(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)acetic acid?
2-(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)acetic acid has a molecular weight of 214.18 g/mol, XLogP of -0.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)acetic acid is sourced from PubChem (CID 23346079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).