3-[(Z)-1-cyano-2-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]ethenyl]benzonitrile

C24H16N4O — CID 2235724

IUPAC3-[(Z)-1-cyano-2-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]ethenyl]benzonitrile
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)c2cccc(C#N)c2)o1
InChIInChI=1S/C24H16N4O/c1-17-10-11-23(29-17)24-21(16-28(27-24)22-8-3-2-4-9-22)13-20(15-26)19-7-5-6-18(12-19)14-25/h2-13,16H,1H3/b20-13+
InChIKeySYJKDMJYLGTWDY-DEDYPNTBSA-N
MW376.42 g/mol
LogP5.38
Rot. Bonds4

About 3-[(Z)-1-cyano-2-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]ethenyl]benzonitrile

3-[(Z)-1-cyano-2-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]ethenyl]benzonitrile (PubChem CID 2235724) has the molecular formula C24H16N4O and a molecular weight of 376.42 g/mol. Its IUPAC name is 3-[(Z)-1-cyano-2-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]ethenyl]benzonitrile.

Molecular Properties

Compound Name3-[(Z)-1-cyano-2-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]ethenyl]benzonitrile
PubChem CID2235724
Molecular FormulaC24H16N4O
Molecular Weight376.42 g/mol
Exact Mass376.13
IUPAC Name3-[(Z)-1-cyano-2-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]ethenyl]benzonitrile
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)c2cccc(C#N)c2)o1
InChIInChI=1S/C24H16N4O/c1-17-10-11-23(29-17)24-21(16-28(27-24)22-8-3-2-4-9-22)13-20(15-26)19-7-5-6-18(12-19)14-25/h2-13,16H,1H3/b20-13+
InChIKeySYJKDMJYLGTWDY-DEDYPNTBSA-N
XLogP5.38
TPSA78.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.42
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-1-cyano-2-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]ethenyl]benzonitrile?
The IUPAC name of 3-[(Z)-1-cyano-2-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]ethenyl]benzonitrile (CID 2235724) is 3-[(Z)-1-cyano-2-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]ethenyl]benzonitrile.
What is the SMILES notation for 3-[(Z)-1-cyano-2-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]ethenyl]benzonitrile?
The canonical SMILES for 3-[(Z)-1-cyano-2-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]ethenyl]benzonitrile is Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)c2cccc(C#N)c2)o1.
What is the InChIKey of 3-[(Z)-1-cyano-2-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]ethenyl]benzonitrile?
The InChIKey is SYJKDMJYLGTWDY-DEDYPNTBSA-N. The full InChI is InChI=1S/C24H16N4O/c1-17-10-11-23(29-17)24-21(16-28(27-24)22-8-3-2-4-9-22)13-20(15-26)19-7-5-6-18(12-19)14-25/h2-13,16H,1H3/b20-13+.
What are the key properties of 3-[(Z)-1-cyano-2-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]ethenyl]benzonitrile?
3-[(Z)-1-cyano-2-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]ethenyl]benzonitrile has a molecular weight of 376.42 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-1-cyano-2-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]ethenyl]benzonitrile is sourced from PubChem (CID 2235724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).