(4Z)-5-methyl-2-(4-methylphenyl)-4-[(4-phenylmethoxyphenyl)methylidene]pyrazol-3-one

C25H22N2O2 — CID 5430044

IUPAC(4Z)-5-methyl-2-(4-methylphenyl)-4-[(4-phenylmethoxyphenyl)methylidene]pyrazol-3-one
SMILESCC1=NN(c2ccc(C)cc2)C(=O)/C1=C\c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C25H22N2O2/c1-18-8-12-22(13-9-18)27-25(28)24(19(2)26-27)16-20-10-14-23(15-11-20)29-17-21-6-4-3-5-7-21/h3-16H,17H2,1-2H3/b24-16-
InChIKeyPFPFGZOICWUTDM-JLPGSUDCSA-N
MW382.46 g/mol
LogP5.38
Rot. Bonds5

About (4Z)-5-methyl-2-(4-methylphenyl)-4-[(4-phenylmethoxyphenyl)methylidene]pyrazol-3-one

(4Z)-5-methyl-2-(4-methylphenyl)-4-[(4-phenylmethoxyphenyl)methylidene]pyrazol-3-one (PubChem CID 5430044) has the molecular formula C25H22N2O2 and a molecular weight of 382.46 g/mol. Its IUPAC name is (4Z)-5-methyl-2-(4-methylphenyl)-4-[(4-phenylmethoxyphenyl)methylidene]pyrazol-3-one.

Molecular Properties

Compound Name(4Z)-5-methyl-2-(4-methylphenyl)-4-[(4-phenylmethoxyphenyl)methylidene]pyrazol-3-one
PubChem CID5430044
Molecular FormulaC25H22N2O2
Molecular Weight382.46 g/mol
Exact Mass382.17
IUPAC Name(4Z)-5-methyl-2-(4-methylphenyl)-4-[(4-phenylmethoxyphenyl)methylidene]pyrazol-3-one
SMILESCC1=NN(c2ccc(C)cc2)C(=O)/C1=C\c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C25H22N2O2/c1-18-8-12-22(13-9-18)27-25(28)24(19(2)26-27)16-20-10-14-23(15-11-20)29-17-21-6-4-3-5-7-21/h3-16H,17H2,1-2H3/b24-16-
InChIKeyPFPFGZOICWUTDM-JLPGSUDCSA-N
XLogP5.38
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.46
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

(4E)-2-(4-bromophenyl)-5-methyl-4-[(4-phenylmethoxyphenyl)methylidene]pyrazol-3-one
CID 6522419
(4E)-4-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 126004738
(4E)-5-methyl-2-phenyl-4-[(4-propoxyphenyl)methylidene]pyrazol-3-one
CID 19576301
(4E)-5-methyl-2-(4-methylphenyl)-4-[(4-methylphenyl)methylidene]pyrazol-3-one
CID 913688
(4E)-4-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 44807683
(4E)-5-methyl-2-phenyl-4-[(2-phenylmethoxyphenyl)methylidene]pyrazol-3-one
CID 44665480
methyl 2-[4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate
CID 5348670
(4E)-4-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 50872698
(4E)-4-[(4-ethylphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 692965
(4E)-5-methyl-2-phenyl-4-[(4-propan-2-yloxyphenyl)methylidene]pyrazol-3-one
CID 94831467
2-(4-chlorophenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 3118152
4-[[4-[2-(4-butan-2-ylphenoxy)ethoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 5135736

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-methyl-2-(4-methylphenyl)-4-[(4-phenylmethoxyphenyl)methylidene]pyrazol-3-one?
The IUPAC name of (4Z)-5-methyl-2-(4-methylphenyl)-4-[(4-phenylmethoxyphenyl)methylidene]pyrazol-3-one (CID 5430044) is (4Z)-5-methyl-2-(4-methylphenyl)-4-[(4-phenylmethoxyphenyl)methylidene]pyrazol-3-one.
What is the SMILES notation for (4Z)-5-methyl-2-(4-methylphenyl)-4-[(4-phenylmethoxyphenyl)methylidene]pyrazol-3-one?
The canonical SMILES for (4Z)-5-methyl-2-(4-methylphenyl)-4-[(4-phenylmethoxyphenyl)methylidene]pyrazol-3-one is CC1=NN(c2ccc(C)cc2)C(=O)/C1=C\c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of (4Z)-5-methyl-2-(4-methylphenyl)-4-[(4-phenylmethoxyphenyl)methylidene]pyrazol-3-one?
The InChIKey is PFPFGZOICWUTDM-JLPGSUDCSA-N. The full InChI is InChI=1S/C25H22N2O2/c1-18-8-12-22(13-9-18)27-25(28)24(19(2)26-27)16-20-10-14-23(15-11-20)29-17-21-6-4-3-5-7-21/h3-16H,17H2,1-2H3/b24-16-.
What are the key properties of (4Z)-5-methyl-2-(4-methylphenyl)-4-[(4-phenylmethoxyphenyl)methylidene]pyrazol-3-one?
(4Z)-5-methyl-2-(4-methylphenyl)-4-[(4-phenylmethoxyphenyl)methylidene]pyrazol-3-one has a molecular weight of 382.46 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-methyl-2-(4-methylphenyl)-4-[(4-phenylmethoxyphenyl)methylidene]pyrazol-3-one is sourced from PubChem (CID 5430044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).