4-[(1-ethylpyrazol-4-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid

C11H15N3O3 — CID 76991438

IUPAC4-[(1-ethylpyrazol-4-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCCn1cc(NC(=O)C(C)=C(C)C(=O)O)cn1
InChIInChI=1S/C11H15N3O3/c1-4-14-6-9(5-12-14)13-10(15)7(2)8(3)11(16)17/h5-6H,4H2,1-3H3,(H,13,15)(H,16,17)
InChIKeyKUNPFJUHZGKMDB-UHFFFAOYSA-N
MW237.26 g/mol
LogP1.26
Rot. Bonds4

About 4-[(1-ethylpyrazol-4-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid

4-[(1-ethylpyrazol-4-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 76991438) has the molecular formula C11H15N3O3 and a molecular weight of 237.26 g/mol. Its IUPAC name is 4-[(1-ethylpyrazol-4-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(1-ethylpyrazol-4-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID76991438
Molecular FormulaC11H15N3O3
Molecular Weight237.26 g/mol
Exact Mass237.11
IUPAC Name4-[(1-ethylpyrazol-4-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCCn1cc(NC(=O)C(C)=C(C)C(=O)O)cn1
InChIInChI=1S/C11H15N3O3/c1-4-14-6-9(5-12-14)13-10(15)7(2)8(3)11(16)17/h5-6H,4H2,1-3H3,(H,13,15)(H,16,17)
InChIKeyKUNPFJUHZGKMDB-UHFFFAOYSA-N
XLogP1.26
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(1-ethylpyrazol-4-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3-dimethyl-4-[(1-methylpyrazol-4-yl)amino]-4-oxobut-2-enoic acid
CID 76991406
ethyl 2-[(1-ethylpyrazol-4-yl)amino]-2-oxoacetate
CID 60893384
1-ethyl-3-(1-ethylpyrazol-4-yl)urea
CID 115581870
2-amino-2-ethyl-N-(1-ethylpyrazol-4-yl)butanamide
CID 79810025
1-butyl-3-(1-ethylpyrazol-4-yl)urea
CID 47200322
2-amino-N-(1-ethylpyrazol-4-yl)-3-phenylpropanamide;hydrochloride
CID 119292189
4-chloro-N-(1-ethylpyrazol-4-yl)butanamide
CID 63309396
tert-butyl N-(1-ethylpyrazol-4-yl)carbamate
CID 65142970
2-[(1-ethylpyrazol-4-yl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79801031
2-[4-[(1-ethylpyrazol-4-yl)carbamoyl]pyrazol-1-yl]acetic acid
CID 19500808
N-(1-ethylpyrazol-4-yl)-2-methylbenzamide
CID 51078638
2-[(1-ethylpyrazol-4-yl)carbamoylamino]-2-methylbutanoic acid
CID 79800954

Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethylpyrazol-4-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(1-ethylpyrazol-4-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 76991438) is 4-[(1-ethylpyrazol-4-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(1-ethylpyrazol-4-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(1-ethylpyrazol-4-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid is CCn1cc(NC(=O)C(C)=C(C)C(=O)O)cn1.
What is the InChIKey of 4-[(1-ethylpyrazol-4-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is KUNPFJUHZGKMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3/c1-4-14-6-9(5-12-14)13-10(15)7(2)8(3)11(16)17/h5-6H,4H2,1-3H3,(H,13,15)(H,16,17).
What are the key properties of 4-[(1-ethylpyrazol-4-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
4-[(1-ethylpyrazol-4-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 237.26 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethylpyrazol-4-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 76991438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).