ethyl (E)-2-cyano-3-[(4-phenyl-1H-pyrazol-5-yl)amino]prop-2-enoate

C15H14N4O2 — CID 24828379

IUPACethyl (E)-2-cyano-3-[(4-phenyl-1H-pyrazol-5-yl)amino]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1[nH]ncc1-c1ccccc1
InChIInChI=1S/C15H14N4O2/c1-2-21-15(20)12(8-16)9-17-14-13(10-18-19-14)11-6-4-3-5-7-11/h3-7,9-10H,2H2,1H3,(H2,17,18,19)/b12-9+
InChIKeyYUQPXDDEOCCCGU-FMIVXFBMSA-N
MW282.30 g/mol
LogP2.46
Rot. Bonds5

About ethyl (E)-2-cyano-3-[(4-phenyl-1H-pyrazol-5-yl)amino]prop-2-enoate

ethyl (E)-2-cyano-3-[(4-phenyl-1H-pyrazol-5-yl)amino]prop-2-enoate (PubChem CID 24828379) has the molecular formula C15H14N4O2 and a molecular weight of 282.30 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[(4-phenyl-1H-pyrazol-5-yl)amino]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-[(4-phenyl-1H-pyrazol-5-yl)amino]prop-2-enoate
PubChem CID24828379
Molecular FormulaC15H14N4O2
Molecular Weight282.30 g/mol
Exact Mass282.11
IUPAC Nameethyl (E)-2-cyano-3-[(4-phenyl-1H-pyrazol-5-yl)amino]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1[nH]ncc1-c1ccccc1
InChIInChI=1S/C15H14N4O2/c1-2-21-15(20)12(8-16)9-17-14-13(10-18-19-14)11-6-4-3-5-7-11/h3-7,9-10H,2H2,1H3,(H2,17,18,19)/b12-9+
InChIKeyYUQPXDDEOCCCGU-FMIVXFBMSA-N
XLogP2.46
TPSA90.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

ethyl 2-cyano-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enoate
CID 110209154
ethyl (E)-2-cyano-3-(1H-indazol-3-ylamino)prop-2-enoate
CID 122360524
ethyl (Z)-2-cyano-3-[(4-oxo-3H-quinazolin-2-yl)amino]prop-2-enoate
CID 135603706
ethyl 2-cyano-3-[(1-methyl-3-phenylpyrazol-5-yl)amino]prop-2-enoate
CID 165344492
ethyl (E)-2-cyano-3-[(2,3-diphenylquinoxalin-6-yl)amino]prop-2-enoate
CID 15192373
ethyl (E)-2-cyano-3-(4-phenoxyanilino)prop-2-enoate
CID 17154952
ethyl 2-cyano-3-(2,6-dimethylanilino)prop-2-enoate
CID 70458010
ethyl (E)-3-(1H-benzimidazol-2-ylamino)-2-cyanoprop-2-enoate
CID 12955102
ethyl (E)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoate
CID 8811343
ethyl (Z)-2-cyano-3-[(5-methyl-2-pyridinyl)amino]prop-2-enoate
CID 6123042
ethyl 2-cyano-3-(quinolin-2-ylamino)prop-2-enoate
CID 70633577
ethyl 3-(2-benzoylanilino)-2-cyanoprop-2-enoate
CID 4652314

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-[(4-phenyl-1H-pyrazol-5-yl)amino]prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-[(4-phenyl-1H-pyrazol-5-yl)amino]prop-2-enoate (CID 24828379) is ethyl (E)-2-cyano-3-[(4-phenyl-1H-pyrazol-5-yl)amino]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-[(4-phenyl-1H-pyrazol-5-yl)amino]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-[(4-phenyl-1H-pyrazol-5-yl)amino]prop-2-enoate is CCOC(=O)/C(C#N)=C/Nc1[nH]ncc1-c1ccccc1.
What is the InChIKey of ethyl (E)-2-cyano-3-[(4-phenyl-1H-pyrazol-5-yl)amino]prop-2-enoate?
The InChIKey is YUQPXDDEOCCCGU-FMIVXFBMSA-N. The full InChI is InChI=1S/C15H14N4O2/c1-2-21-15(20)12(8-16)9-17-14-13(10-18-19-14)11-6-4-3-5-7-11/h3-7,9-10H,2H2,1H3,(H2,17,18,19)/b12-9+.
What are the key properties of ethyl (E)-2-cyano-3-[(4-phenyl-1H-pyrazol-5-yl)amino]prop-2-enoate?
ethyl (E)-2-cyano-3-[(4-phenyl-1H-pyrazol-5-yl)amino]prop-2-enoate has a molecular weight of 282.30 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-[(4-phenyl-1H-pyrazol-5-yl)amino]prop-2-enoate is sourced from PubChem (CID 24828379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).