2-[5-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]carbamoyl]pyrazol-1-yl]acetic acid

C12H15N3O5 — CID 19482601

IUPAC2-[5-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]carbamoyl]pyrazol-1-yl]acetic acid
SMILESCCOC(=O)/C=C(\C)NC(=O)c1ccnn1CC(=O)O
InChIInChI=1S/C12H15N3O5/c1-3-20-11(18)6-8(2)14-12(19)9-4-5-13-15(9)7-10(16)17/h4-6H,3,7H2,1-2H3,(H,14,19)(H,16,17)/b8-6+
InChIKeyVNGOHZMUMGAZDC-SOFGYWHQSA-N
MW281.27 g/mol
LogP0.16
Rot. Bonds6

About 2-[5-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]carbamoyl]pyrazol-1-yl]acetic acid

2-[5-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]carbamoyl]pyrazol-1-yl]acetic acid (PubChem CID 19482601) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is 2-[5-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]carbamoyl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]carbamoyl]pyrazol-1-yl]acetic acid
PubChem CID19482601
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name2-[5-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]carbamoyl]pyrazol-1-yl]acetic acid
SMILESCCOC(=O)/C=C(\C)NC(=O)c1ccnn1CC(=O)O
InChIInChI=1S/C12H15N3O5/c1-3-20-11(18)6-8(2)14-12(19)9-4-5-13-15(9)7-10(16)17/h4-6H,3,7H2,1-2H3,(H,14,19)(H,16,17)/b8-6+
InChIKeyVNGOHZMUMGAZDC-SOFGYWHQSA-N
XLogP0.16
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[5-(ethylcarbamoyl)pyrazol-1-yl]acetic acid
CID 19482640
2-[5-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19482359
ethyl (E)-3-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]but-2-enoate
CID 19263755
ethyl (E)-3-[(2-methylbenzoyl)amino]but-2-enoate
CID 6119204
ethyl (E)-3-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]but-2-enoate
CID 19262876
2-(carboxymethyl)pyrazole-3-carboxylic acid
CID 19485803
ethyl (E)-3-[(4-tert-butylbenzoyl)amino]but-2-enoate
CID 6119427
2-[5-[[1-(ethoxymethyl)pyrazol-4-yl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19482652
2-[5-[(2,5-dimethylpyrazol-3-yl)carbamoyl]pyrazol-1-yl]acetic acid
CID 19482723
2-[5-[(2,4-dimethylphenyl)carbamoyl]pyrazol-1-yl]acetic acid
CID 19470917
ethyl (E)-3-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]but-2-enoate
CID 19478495
2-[5-[1-(4-butan-2-ylphenyl)ethylcarbamoyl]pyrazol-1-yl]acetic acid
CID 19482442

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]carbamoyl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[5-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]carbamoyl]pyrazol-1-yl]acetic acid (CID 19482601) is 2-[5-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]carbamoyl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]carbamoyl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]carbamoyl]pyrazol-1-yl]acetic acid is CCOC(=O)/C=C(\C)NC(=O)c1ccnn1CC(=O)O.
What is the InChIKey of 2-[5-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]carbamoyl]pyrazol-1-yl]acetic acid?
The InChIKey is VNGOHZMUMGAZDC-SOFGYWHQSA-N. The full InChI is InChI=1S/C12H15N3O5/c1-3-20-11(18)6-8(2)14-12(19)9-4-5-13-15(9)7-10(16)17/h4-6H,3,7H2,1-2H3,(H,14,19)(H,16,17)/b8-6+.
What are the key properties of 2-[5-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]carbamoyl]pyrazol-1-yl]acetic acid?
2-[5-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]carbamoyl]pyrazol-1-yl]acetic acid has a molecular weight of 281.27 g/mol, XLogP of 0.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]carbamoyl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 19482601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).