ethyl 5-[(2-cyano-3-ethoxy-3-oxoprop-1-enyl)amino]-1H-pyrazole-4-carboxylate

C12H14N4O4 — CID 3797861

IUPACethyl 5-[(2-cyano-3-ethoxy-3-oxoprop-1-enyl)amino]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)C(C#N)=CNc1[nH]ncc1C(=O)OCC
InChIInChI=1S/C12H14N4O4/c1-3-19-11(17)8(5-13)6-14-10-9(7-15-16-10)12(18)20-4-2/h6-7H,3-4H2,1-2H3,(H2,14,15,16)
InChIKeyGMGGKDVJSPDXNB-UHFFFAOYSA-N
MW278.27 g/mol
LogP0.97
Rot. Bonds6

About ethyl 5-[(2-cyano-3-ethoxy-3-oxoprop-1-enyl)amino]-1H-pyrazole-4-carboxylate

ethyl 5-[(2-cyano-3-ethoxy-3-oxoprop-1-enyl)amino]-1H-pyrazole-4-carboxylate (PubChem CID 3797861) has the molecular formula C12H14N4O4 and a molecular weight of 278.27 g/mol. Its IUPAC name is ethyl 5-[(2-cyano-3-ethoxy-3-oxoprop-1-enyl)amino]-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2-cyano-3-ethoxy-3-oxoprop-1-enyl)amino]-1H-pyrazole-4-carboxylate
PubChem CID3797861
Molecular FormulaC12H14N4O4
Molecular Weight278.27 g/mol
Exact Mass278.10
IUPAC Nameethyl 5-[(2-cyano-3-ethoxy-3-oxoprop-1-enyl)amino]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)C(C#N)=CNc1[nH]ncc1C(=O)OCC
InChIInChI=1S/C12H14N4O4/c1-3-19-11(17)8(5-13)6-14-10-9(7-15-16-10)12(18)20-4-2/h6-7H,3-4H2,1-2H3,(H2,14,15,16)
InChIKeyGMGGKDVJSPDXNB-UHFFFAOYSA-N
XLogP0.97
TPSA117.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 5-[(2-cyano-3-ethoxy-3-oxoprop-1-enyl)amino]-1H-pyrazole-4-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-cyano-3-ethoxy-3-oxoprop-1-enyl)amino]-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(2-cyano-3-ethoxy-3-oxoprop-1-enyl)amino]-1H-pyrazole-4-carboxylate (CID 3797861) is ethyl 5-[(2-cyano-3-ethoxy-3-oxoprop-1-enyl)amino]-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(2-cyano-3-ethoxy-3-oxoprop-1-enyl)amino]-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(2-cyano-3-ethoxy-3-oxoprop-1-enyl)amino]-1H-pyrazole-4-carboxylate is CCOC(=O)C(C#N)=CNc1[nH]ncc1C(=O)OCC.
What is the InChIKey of ethyl 5-[(2-cyano-3-ethoxy-3-oxoprop-1-enyl)amino]-1H-pyrazole-4-carboxylate?
The InChIKey is GMGGKDVJSPDXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4/c1-3-19-11(17)8(5-13)6-14-10-9(7-15-16-10)12(18)20-4-2/h6-7H,3-4H2,1-2H3,(H2,14,15,16).
What are the key properties of ethyl 5-[(2-cyano-3-ethoxy-3-oxoprop-1-enyl)amino]-1H-pyrazole-4-carboxylate?
ethyl 5-[(2-cyano-3-ethoxy-3-oxoprop-1-enyl)amino]-1H-pyrazole-4-carboxylate has a molecular weight of 278.27 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-cyano-3-ethoxy-3-oxoprop-1-enyl)amino]-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 3797861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).