ethyl (E)-2-cyano-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]prop-2-enoate

C17H18N4O3 — CID 761283

IUPACethyl (E)-2-cyano-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C17H18N4O3/c1-4-24-17(23)13(10-18)11-19-15-12(2)20(3)21(16(15)22)14-8-6-5-7-9-14/h5-9,11,19H,4H2,1-3H3/b13-11+
InChIKeyJHNNLYMRRIPTRR-ACCUITESSA-N
MW326.36 g/mol
LogP1.87
Rot. Bonds5

About ethyl (E)-2-cyano-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]prop-2-enoate

ethyl (E)-2-cyano-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]prop-2-enoate (PubChem CID 761283) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]prop-2-enoate
PubChem CID761283
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Nameethyl (E)-2-cyano-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C17H18N4O3/c1-4-24-17(23)13(10-18)11-19-15-12(2)20(3)21(16(15)22)14-8-6-5-7-9-14/h5-9,11,19H,4H2,1-3H3/b13-11+
InChIKeyJHNNLYMRRIPTRR-ACCUITESSA-N
XLogP1.87
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 51.87
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]prop-2-enoate (CID 761283) is ethyl (E)-2-cyano-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]prop-2-enoate is CCOC(=O)/C(C#N)=C/Nc1c(C)n(C)n(-c2ccccc2)c1=O.
What is the InChIKey of ethyl (E)-2-cyano-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]prop-2-enoate?
The InChIKey is JHNNLYMRRIPTRR-ACCUITESSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-4-24-17(23)13(10-18)11-19-15-12(2)20(3)21(16(15)22)14-8-6-5-7-9-14/h5-9,11,19H,4H2,1-3H3/b13-11+.
What are the key properties of ethyl (E)-2-cyano-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]prop-2-enoate?
ethyl (E)-2-cyano-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]prop-2-enoate has a molecular weight of 326.36 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]prop-2-enoate is sourced from PubChem (CID 761283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).