(4E)-5-methyl-2-(4-methylphenyl)-4-[[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]methylidene]pyrazol-3-one

C33H26N4O — CID 155520259

IUPAC(4E)-5-methyl-2-(4-methylphenyl)-4-[[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]methylidene]pyrazol-3-one
SMILESCC1=NN(c2ccc(C)cc2)C(=O)/C1=C/c1cn(-c2ccccc2)nc1-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C33H26N4O/c1-23-13-19-30(20-14-23)37-33(38)31(24(2)34-37)21-28-22-36(29-11-7-4-8-12-29)35-32(28)27-17-15-26(16-18-27)25-9-5-3-6-10-25/h3-22H,1-2H3/b31-21+
InChIKeyDAQUOAPFCHQWNO-NJZRLIGZSA-N
MW494.60 g/mol
LogP7.32
Rot. Bonds5

About (4E)-5-methyl-2-(4-methylphenyl)-4-[[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]methylidene]pyrazol-3-one

(4E)-5-methyl-2-(4-methylphenyl)-4-[[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]methylidene]pyrazol-3-one (PubChem CID 155520259) has the molecular formula C33H26N4O and a molecular weight of 494.60 g/mol. Its IUPAC name is (4E)-5-methyl-2-(4-methylphenyl)-4-[[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]methylidene]pyrazol-3-one.

Molecular Properties

Compound Name(4E)-5-methyl-2-(4-methylphenyl)-4-[[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]methylidene]pyrazol-3-one
PubChem CID155520259
Molecular FormulaC33H26N4O
Molecular Weight494.60 g/mol
Exact Mass494.21
IUPAC Name(4E)-5-methyl-2-(4-methylphenyl)-4-[[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]methylidene]pyrazol-3-one
SMILESCC1=NN(c2ccc(C)cc2)C(=O)/C1=C/c1cn(-c2ccccc2)nc1-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C33H26N4O/c1-23-13-19-30(20-14-23)37-33(38)31(24(2)34-37)21-28-22-36(29-11-7-4-8-12-29)35-32(28)27-17-15-26(16-18-27)25-9-5-3-6-10-25/h3-22H,1-2H3/b31-21+
InChIKeyDAQUOAPFCHQWNO-NJZRLIGZSA-N
XLogP7.32
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.60
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (4E)-5-methyl-2-(4-methylphenyl)-4-[[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]methylidene]pyrazol-3-one?
The IUPAC name of (4E)-5-methyl-2-(4-methylphenyl)-4-[[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]methylidene]pyrazol-3-one (CID 155520259) is (4E)-5-methyl-2-(4-methylphenyl)-4-[[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]methylidene]pyrazol-3-one.
What is the SMILES notation for (4E)-5-methyl-2-(4-methylphenyl)-4-[[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]methylidene]pyrazol-3-one?
The canonical SMILES for (4E)-5-methyl-2-(4-methylphenyl)-4-[[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]methylidene]pyrazol-3-one is CC1=NN(c2ccc(C)cc2)C(=O)/C1=C/c1cn(-c2ccccc2)nc1-c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (4E)-5-methyl-2-(4-methylphenyl)-4-[[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]methylidene]pyrazol-3-one?
The InChIKey is DAQUOAPFCHQWNO-NJZRLIGZSA-N. The full InChI is InChI=1S/C33H26N4O/c1-23-13-19-30(20-14-23)37-33(38)31(24(2)34-37)21-28-22-36(29-11-7-4-8-12-29)35-32(28)27-17-15-26(16-18-27)25-9-5-3-6-10-25/h3-22H,1-2H3/b31-21+.
What are the key properties of (4E)-5-methyl-2-(4-methylphenyl)-4-[[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]methylidene]pyrazol-3-one?
(4E)-5-methyl-2-(4-methylphenyl)-4-[[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]methylidene]pyrazol-3-one has a molecular weight of 494.60 g/mol, XLogP of 7.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-methyl-2-(4-methylphenyl)-4-[[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]methylidene]pyrazol-3-one is sourced from PubChem (CID 155520259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).