ethyl (E)-2-cyano-3-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]prop-2-enoate

C18H16N4O2 — CID 2309226

IUPACethyl (E)-2-cyano-3-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1cn(CCC#N)nc1-c1ccccc1
InChIInChI=1S/C18H16N4O2/c1-2-24-18(23)15(12-20)11-16-13-22(10-6-9-19)21-17(16)14-7-4-3-5-8-14/h3-5,7-8,11,13H,2,6,10H2,1H3/b15-11+
InChIKeyCCEVDWCNGIOADE-RVDMUPIBSA-N
MW320.35 g/mol
LogP2.93
Rot. Bonds6

About ethyl (E)-2-cyano-3-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]prop-2-enoate

ethyl (E)-2-cyano-3-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]prop-2-enoate (PubChem CID 2309226) has the molecular formula C18H16N4O2 and a molecular weight of 320.35 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]prop-2-enoate
PubChem CID2309226
Molecular FormulaC18H16N4O2
Molecular Weight320.35 g/mol
Exact Mass320.13
IUPAC Nameethyl (E)-2-cyano-3-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1cn(CCC#N)nc1-c1ccccc1
InChIInChI=1S/C18H16N4O2/c1-2-24-18(23)15(12-20)11-16-13-22(10-6-9-19)21-17(16)14-7-4-3-5-8-14/h3-5,7-8,11,13H,2,6,10H2,1H3/b15-11+
InChIKeyCCEVDWCNGIOADE-RVDMUPIBSA-N
XLogP2.93
TPSA91.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(2-cyanoethyl)-3-phenylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]prop-2-enoate (CID 2309226) is ethyl (E)-2-cyano-3-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]prop-2-enoate is CCOC(=O)/C(C#N)=C/c1cn(CCC#N)nc1-c1ccccc1.
What is the InChIKey of ethyl (E)-2-cyano-3-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]prop-2-enoate?
The InChIKey is CCEVDWCNGIOADE-RVDMUPIBSA-N. The full InChI is InChI=1S/C18H16N4O2/c1-2-24-18(23)15(12-20)11-16-13-22(10-6-9-19)21-17(16)14-7-4-3-5-8-14/h3-5,7-8,11,13H,2,6,10H2,1H3/b15-11+.
What are the key properties of ethyl (E)-2-cyano-3-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]prop-2-enoate?
ethyl (E)-2-cyano-3-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]prop-2-enoate has a molecular weight of 320.35 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 2309226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).