[2-(2-acetyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenyl] (E)-3-phenylprop-2-enoate

C26H22N2O3 — CID 6246488

IUPAC[2-(2-acetyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenyl] (E)-3-phenylprop-2-enoate
SMILESCC(=O)N1N=C(c2ccccc2OC(=O)/C=C/c2ccccc2)CC1c1ccccc1
InChIInChI=1S/C26H22N2O3/c1-19(29)28-24(21-12-6-3-7-13-21)18-23(27-28)22-14-8-9-15-25(22)31-26(30)17-16-20-10-4-2-5-11-20/h2-17,24H,18H2,1H3/b17-16+
InChIKeyZGSVWJBOAOADQN-WUKNDPDISA-N
MW410.47 g/mol
LogP5.00
Rot. Bonds5

About [2-(2-acetyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenyl] (E)-3-phenylprop-2-enoate

[2-(2-acetyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenyl] (E)-3-phenylprop-2-enoate (PubChem CID 6246488) has the molecular formula C26H22N2O3 and a molecular weight of 410.47 g/mol. Its IUPAC name is [2-(2-acetyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-(2-acetyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenyl] (E)-3-phenylprop-2-enoate
PubChem CID6246488
Molecular FormulaC26H22N2O3
Molecular Weight410.47 g/mol
Exact Mass410.16
IUPAC Name[2-(2-acetyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenyl] (E)-3-phenylprop-2-enoate
SMILESCC(=O)N1N=C(c2ccccc2OC(=O)/C=C/c2ccccc2)CC1c1ccccc1
InChIInChI=1S/C26H22N2O3/c1-19(29)28-24(21-12-6-3-7-13-21)18-23(27-28)22-14-8-9-15-25(22)31-26(30)17-16-20-10-4-2-5-11-20/h2-17,24H,18H2,1H3/b17-16+
InChIKeyZGSVWJBOAOADQN-WUKNDPDISA-N
XLogP5.00
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.47
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2-acetyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [2-(2-acetyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenyl] (E)-3-phenylprop-2-enoate (CID 6246488) is [2-(2-acetyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [2-(2-acetyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [2-(2-acetyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenyl] (E)-3-phenylprop-2-enoate is CC(=O)N1N=C(c2ccccc2OC(=O)/C=C/c2ccccc2)CC1c1ccccc1.
What is the InChIKey of [2-(2-acetyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenyl] (E)-3-phenylprop-2-enoate?
The InChIKey is ZGSVWJBOAOADQN-WUKNDPDISA-N. The full InChI is InChI=1S/C26H22N2O3/c1-19(29)28-24(21-12-6-3-7-13-21)18-23(27-28)22-14-8-9-15-25(22)31-26(30)17-16-20-10-4-2-5-11-20/h2-17,24H,18H2,1H3/b17-16+.
What are the key properties of [2-(2-acetyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenyl] (E)-3-phenylprop-2-enoate?
[2-(2-acetyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenyl] (E)-3-phenylprop-2-enoate has a molecular weight of 410.47 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-acetyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 6246488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).