4-[3-(4-chlorophenyl)-1-phenylprop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one

C25H19ClN2O — CID 23850513

IUPAC4-[3-(4-chlorophenyl)-1-phenylprop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)C1=C(C=Cc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C25H19ClN2O/c1-18-24(25(29)28(27-18)22-10-6-3-7-11-22)23(20-8-4-2-5-9-20)17-14-19-12-15-21(26)16-13-19/h2-17H,1H3
InChIKeyUGXNVJOZPKRBDE-UHFFFAOYSA-N
MW398.89 g/mol
LogP6.23
Rot. Bonds4

About 4-[3-(4-chlorophenyl)-1-phenylprop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one

4-[3-(4-chlorophenyl)-1-phenylprop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 23850513) has the molecular formula C25H19ClN2O and a molecular weight of 398.89 g/mol. Its IUPAC name is 4-[3-(4-chlorophenyl)-1-phenylprop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[3-(4-chlorophenyl)-1-phenylprop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one
PubChem CID23850513
Molecular FormulaC25H19ClN2O
Molecular Weight398.89 g/mol
Exact Mass398.12
IUPAC Name4-[3-(4-chlorophenyl)-1-phenylprop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)C1=C(C=Cc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C25H19ClN2O/c1-18-24(25(29)28(27-18)22-10-6-3-7-11-22)23(20-8-4-2-5-9-20)17-14-19-12-15-21(26)16-13-19/h2-17H,1H3
InChIKeyUGXNVJOZPKRBDE-UHFFFAOYSA-N
XLogP6.23
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.89
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorophenyl)-1-phenylprop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[3-(4-chlorophenyl)-1-phenylprop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one (CID 23850513) is 4-[3-(4-chlorophenyl)-1-phenylprop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[3-(4-chlorophenyl)-1-phenylprop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[3-(4-chlorophenyl)-1-phenylprop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one is CC1=NN(c2ccccc2)C(=O)C1=C(C=Cc1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of 4-[3-(4-chlorophenyl)-1-phenylprop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is UGXNVJOZPKRBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN2O/c1-18-24(25(29)28(27-18)22-10-6-3-7-11-22)23(20-8-4-2-5-9-20)17-14-19-12-15-21(26)16-13-19/h2-17H,1H3.
What are the key properties of 4-[3-(4-chlorophenyl)-1-phenylprop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one?
4-[3-(4-chlorophenyl)-1-phenylprop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 398.89 g/mol, XLogP of 6.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorophenyl)-1-phenylprop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 23850513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).