3-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)amino]-3-oxopropanoic acid

C9H11N3O5 — CID 110480106

IUPAC3-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)amino]-3-oxopropanoic acid
SMILESCCOC(=O)c1cn[nH]c1NC(=O)CC(=O)O
InChIInChI=1S/C9H11N3O5/c1-2-17-9(16)5-4-10-12-8(5)11-6(13)3-7(14)15/h4H,2-3H2,1H3,(H,14,15)(H2,10,11,12,13)
InChIKeyKPBCNTOYXIHFGL-UHFFFAOYSA-N
MW241.20 g/mol
LogP-0.00
Rot. Bonds5

About 3-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)amino]-3-oxopropanoic acid

3-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)amino]-3-oxopropanoic acid (PubChem CID 110480106) has the molecular formula C9H11N3O5 and a molecular weight of 241.20 g/mol. Its IUPAC name is 3-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)amino]-3-oxopropanoic acid
PubChem CID110480106
Molecular FormulaC9H11N3O5
Molecular Weight241.20 g/mol
Exact Mass241.07
IUPAC Name3-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)amino]-3-oxopropanoic acid
SMILESCCOC(=O)c1cn[nH]c1NC(=O)CC(=O)O
InChIInChI=1S/C9H11N3O5/c1-2-17-9(16)5-4-10-12-8(5)11-6(13)3-7(14)15/h4H,2-3H2,1H3,(H,14,15)(H2,10,11,12,13)
InChIKeyKPBCNTOYXIHFGL-UHFFFAOYSA-N
XLogP-0.00
TPSA121.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.20
LogP ≤ 5-0.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)amino]-4-oxobutanoic acid
CID 15703585
ethyl 5-(3-methylbutanoylamino)-1H-pyrazole-4-carboxylate
CID 110470734
ethyl 5-[(2-amino-2-methylpropanoyl)amino]-1H-pyrazole-4-carboxylate
CID 110479995
ethyl 5-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-1H-pyrazole-4-carboxylate
CID 110482748
6-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 19587998
4-ethoxycarbonyl-1H-pyrazole-5-carboxylic acid
CID 19599802
dimethyl 2-[[(4-ethoxycarbonyl-1H-pyrazol-5-yl)amino]-methylsulfanylmethylidene]propanedioate
CID 10337486
ethyl 5-[(5-oxopyrrolidine-2-carbonyl)amino]-1H-pyrazole-4-carboxylate
CID 110471741
ethyl 5-[(E)-1-(hydroxyamino)ethylideneamino]-1H-pyrazole-4-carboxylate
CID 18355211
ethyl 5-[2-(methylamino)ethyl]-1H-pyrazole-4-carboxylate
CID 175411581
ethyl 5-(hydroxycarbamothioyl)-1H-pyrazole-4-carboxylate
CID 135528316
ethyl 5-(2-chloro-2-oxoethyl)-1H-pyrazole-4-carboxylate
CID 123571430

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)amino]-3-oxopropanoic acid?
The IUPAC name of 3-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)amino]-3-oxopropanoic acid (CID 110480106) is 3-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)amino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)amino]-3-oxopropanoic acid?
The canonical SMILES for 3-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)amino]-3-oxopropanoic acid is CCOC(=O)c1cn[nH]c1NC(=O)CC(=O)O.
What is the InChIKey of 3-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)amino]-3-oxopropanoic acid?
The InChIKey is KPBCNTOYXIHFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O5/c1-2-17-9(16)5-4-10-12-8(5)11-6(13)3-7(14)15/h4H,2-3H2,1H3,(H,14,15)(H2,10,11,12,13).
What are the key properties of 3-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)amino]-3-oxopropanoic acid?
3-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)amino]-3-oxopropanoic acid has a molecular weight of 241.20 g/mol, XLogP of -0.00, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)amino]-3-oxopropanoic acid is sourced from PubChem (CID 110480106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).