ethyl 4-[[2-cyano-3-[4-(2,3-dimethyl-5-oxopyrazol-1-yl)phenyl]prop-2-enoyl]amino]benzoate

C24H22N4O4 — CID 155490716

IUPACethyl 4-[[2-cyano-3-[4-(2,3-dimethyl-5-oxopyrazol-1-yl)phenyl]prop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(C#N)=Cc2ccc(-n3c(=O)cc(C)n3C)cc2)cc1
InChIInChI=1S/C24H22N4O4/c1-4-32-24(31)18-7-9-20(10-8-18)26-23(30)19(15-25)14-17-5-11-21(12-6-17)28-22(29)13-16(2)27(28)3/h5-14H,4H2,1-3H3,(H,26,30)
InChIKeyPIQFUPIWKQFIPL-UHFFFAOYSA-N
MW430.46 g/mol
LogP3.21
Rot. Bonds6

About ethyl 4-[[2-cyano-3-[4-(2,3-dimethyl-5-oxopyrazol-1-yl)phenyl]prop-2-enoyl]amino]benzoate

ethyl 4-[[2-cyano-3-[4-(2,3-dimethyl-5-oxopyrazol-1-yl)phenyl]prop-2-enoyl]amino]benzoate (PubChem CID 155490716) has the molecular formula C24H22N4O4 and a molecular weight of 430.46 g/mol. Its IUPAC name is ethyl 4-[[2-cyano-3-[4-(2,3-dimethyl-5-oxopyrazol-1-yl)phenyl]prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-cyano-3-[4-(2,3-dimethyl-5-oxopyrazol-1-yl)phenyl]prop-2-enoyl]amino]benzoate
PubChem CID155490716
Molecular FormulaC24H22N4O4
Molecular Weight430.46 g/mol
Exact Mass430.16
IUPAC Nameethyl 4-[[2-cyano-3-[4-(2,3-dimethyl-5-oxopyrazol-1-yl)phenyl]prop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(C#N)=Cc2ccc(-n3c(=O)cc(C)n3C)cc2)cc1
InChIInChI=1S/C24H22N4O4/c1-4-32-24(31)18-7-9-20(10-8-18)26-23(30)19(15-25)14-17-5-11-21(12-6-17)28-22(29)13-16(2)27(28)3/h5-14H,4H2,1-3H3,(H,26,30)
InChIKeyPIQFUPIWKQFIPL-UHFFFAOYSA-N
XLogP3.21
TPSA106.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 53.21
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'}

Analyze ethyl 4-[[2-cyano-3-[4-(2,3-dimethyl-5-oxopyrazol-1-yl)phenyl]prop-2-enoyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[[(E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]benzoate
CID 1186603
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CID 27129880
methyl 4-[(E)-2-cyano-3-(4-ethylanilino)-3-oxoprop-1-enyl]benzoate
CID 1271868
ethyl 4-[[(Z)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoate
CID 2130588
ethyl 4-[[(E)-3-(4-butoxy-3-methoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 2344110
butyl 4-[[3-(4-chlorophenyl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 2790014
ethyl 4-[[(Z)-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enoyl]amino]benzoate
CID 108824091
ethyl (E)-2-cyano-3-[4-[[2-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]anilino]-2-oxoacetyl]amino]phenyl]prop-2-enoate
CID 6304333
ethyl 3-[[(E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19174970
ethyl 4-[[(E)-2-cyano-3-naphthalen-1-ylprop-2-enoyl]amino]benzoate
CID 2094943
ethyl 4-[[(Z)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]amino]benzoate
CID 108827256
ethyl 4-[[(Z)-2-cyano-3-(4-fluoroanilino)prop-2-enoyl]amino]benzoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-cyano-3-[4-(2,3-dimethyl-5-oxopyrazol-1-yl)phenyl]prop-2-enoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-cyano-3-[4-(2,3-dimethyl-5-oxopyrazol-1-yl)phenyl]prop-2-enoyl]amino]benzoate (CID 155490716) is ethyl 4-[[2-cyano-3-[4-(2,3-dimethyl-5-oxopyrazol-1-yl)phenyl]prop-2-enoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-cyano-3-[4-(2,3-dimethyl-5-oxopyrazol-1-yl)phenyl]prop-2-enoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-cyano-3-[4-(2,3-dimethyl-5-oxopyrazol-1-yl)phenyl]prop-2-enoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C(C#N)=Cc2ccc(-n3c(=O)cc(C)n3C)cc2)cc1.
What is the InChIKey of ethyl 4-[[2-cyano-3-[4-(2,3-dimethyl-5-oxopyrazol-1-yl)phenyl]prop-2-enoyl]amino]benzoate?
The InChIKey is PIQFUPIWKQFIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4/c1-4-32-24(31)18-7-9-20(10-8-18)26-23(30)19(15-25)14-17-5-11-21(12-6-17)28-22(29)13-16(2)27(28)3/h5-14H,4H2,1-3H3,(H,26,30).
What are the key properties of ethyl 4-[[2-cyano-3-[4-(2,3-dimethyl-5-oxopyrazol-1-yl)phenyl]prop-2-enoyl]amino]benzoate?
ethyl 4-[[2-cyano-3-[4-(2,3-dimethyl-5-oxopyrazol-1-yl)phenyl]prop-2-enoyl]amino]benzoate has a molecular weight of 430.46 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-cyano-3-[4-(2,3-dimethyl-5-oxopyrazol-1-yl)phenyl]prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 155490716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).