(4Z)-5-methyl-2-(4-methylphenyl)-4-[(E)-3-phenylprop-2-enylidene]pyrazol-3-one

C20H18N2O — CID 5406720

IUPAC(4Z)-5-methyl-2-(4-methylphenyl)-4-[(E)-3-phenylprop-2-enylidene]pyrazol-3-one
SMILESCC1=NN(c2ccc(C)cc2)C(=O)/C1=C\C=C\c1ccccc1
InChIInChI=1S/C20H18N2O/c1-15-11-13-18(14-12-15)22-20(23)19(16(2)21-22)10-6-9-17-7-4-3-5-8-17/h3-14H,1-2H3/b9-6+,19-10-
InChIKeyWFGSCPLXPFCAII-CAMSTOTOSA-N
MW302.38 g/mol
LogP4.36
Rot. Bonds3

About (4Z)-5-methyl-2-(4-methylphenyl)-4-[(E)-3-phenylprop-2-enylidene]pyrazol-3-one

(4Z)-5-methyl-2-(4-methylphenyl)-4-[(E)-3-phenylprop-2-enylidene]pyrazol-3-one (PubChem CID 5406720) has the molecular formula C20H18N2O and a molecular weight of 302.38 g/mol. Its IUPAC name is (4Z)-5-methyl-2-(4-methylphenyl)-4-[(E)-3-phenylprop-2-enylidene]pyrazol-3-one.

Molecular Properties

Compound Name(4Z)-5-methyl-2-(4-methylphenyl)-4-[(E)-3-phenylprop-2-enylidene]pyrazol-3-one
PubChem CID5406720
Molecular FormulaC20H18N2O
Molecular Weight302.38 g/mol
Exact Mass302.14
IUPAC Name(4Z)-5-methyl-2-(4-methylphenyl)-4-[(E)-3-phenylprop-2-enylidene]pyrazol-3-one
SMILESCC1=NN(c2ccc(C)cc2)C(=O)/C1=C\C=C\c1ccccc1
InChIInChI=1S/C20H18N2O/c1-15-11-13-18(14-12-15)22-20(23)19(16(2)21-22)10-6-9-17-7-4-3-5-8-17/h3-14H,1-2H3/b9-6+,19-10-
InChIKeyWFGSCPLXPFCAII-CAMSTOTOSA-N
XLogP4.36
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 54.36
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 (4Z)-5-methyl-2-(4-methylphenyl)-4-[(E)-3-phenylprop-2-enylidene]pyrazol-3-one?
The IUPAC name of (4Z)-5-methyl-2-(4-methylphenyl)-4-[(E)-3-phenylprop-2-enylidene]pyrazol-3-one (CID 5406720) is (4Z)-5-methyl-2-(4-methylphenyl)-4-[(E)-3-phenylprop-2-enylidene]pyrazol-3-one.
What is the SMILES notation for (4Z)-5-methyl-2-(4-methylphenyl)-4-[(E)-3-phenylprop-2-enylidene]pyrazol-3-one?
The canonical SMILES for (4Z)-5-methyl-2-(4-methylphenyl)-4-[(E)-3-phenylprop-2-enylidene]pyrazol-3-one is CC1=NN(c2ccc(C)cc2)C(=O)/C1=C\C=C\c1ccccc1.
What is the InChIKey of (4Z)-5-methyl-2-(4-methylphenyl)-4-[(E)-3-phenylprop-2-enylidene]pyrazol-3-one?
The InChIKey is WFGSCPLXPFCAII-CAMSTOTOSA-N. The full InChI is InChI=1S/C20H18N2O/c1-15-11-13-18(14-12-15)22-20(23)19(16(2)21-22)10-6-9-17-7-4-3-5-8-17/h3-14H,1-2H3/b9-6+,19-10-.
What are the key properties of (4Z)-5-methyl-2-(4-methylphenyl)-4-[(E)-3-phenylprop-2-enylidene]pyrazol-3-one?
(4Z)-5-methyl-2-(4-methylphenyl)-4-[(E)-3-phenylprop-2-enylidene]pyrazol-3-one has a molecular weight of 302.38 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-methyl-2-(4-methylphenyl)-4-[(E)-3-phenylprop-2-enylidene]pyrazol-3-one is sourced from PubChem (CID 5406720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).