(4E)-5-methyl-2-phenyl-4-[(4-propan-2-yloxyphenyl)methylidene]pyrazol-3-one

C20H20N2O2 — CID 94831467

IUPAC(4E)-5-methyl-2-phenyl-4-[(4-propan-2-yloxyphenyl)methylidene]pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc(OC(C)C)cc1
InChIInChI=1S/C20H20N2O2/c1-14(2)24-18-11-9-16(10-12-18)13-19-15(3)21-22(20(19)23)17-7-5-4-6-8-17/h4-14H,1-3H3/b19-13+
InChIKeyANUIWBDALXVDCD-CPNJWEJPSA-N
MW320.39 g/mol
LogP4.28
Rot. Bonds4

About (4E)-5-methyl-2-phenyl-4-[(4-propan-2-yloxyphenyl)methylidene]pyrazol-3-one

(4E)-5-methyl-2-phenyl-4-[(4-propan-2-yloxyphenyl)methylidene]pyrazol-3-one (PubChem CID 94831467) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is (4E)-5-methyl-2-phenyl-4-[(4-propan-2-yloxyphenyl)methylidene]pyrazol-3-one.

Molecular Properties

Compound Name(4E)-5-methyl-2-phenyl-4-[(4-propan-2-yloxyphenyl)methylidene]pyrazol-3-one
PubChem CID94831467
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name(4E)-5-methyl-2-phenyl-4-[(4-propan-2-yloxyphenyl)methylidene]pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc(OC(C)C)cc1
InChIInChI=1S/C20H20N2O2/c1-14(2)24-18-11-9-16(10-12-18)13-19-15(3)21-22(20(19)23)17-7-5-4-6-8-17/h4-14H,1-3H3/b19-13+
InChIKeyANUIWBDALXVDCD-CPNJWEJPSA-N
XLogP4.28
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 54.28
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)-5-methyl-2-phenyl-4-[(4-propoxyphenyl)methylidene]pyrazol-3-one
CID 19576301
(4E)-4-[(4-fluorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 6537766
[4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] benzoate
CID 98063760
4-[[4-[2-(4-butan-2-ylphenoxy)ethoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 5135736
(4E)-4-[(4-ethylphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 692965
(4E)-5-methyl-2-(4-methylphenyl)-4-[(4-methylphenyl)methylidene]pyrazol-3-one
CID 913688
(4Z)-5-methyl-2-(4-methylphenyl)-4-[(4-phenylmethoxyphenyl)methylidene]pyrazol-3-one
CID 5430044
4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoate
CID 7369363
methyl 2-[4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate
CID 5348670
(4Z)-4-benzylidene-2-(4-chlorophenyl)-5-methylpyrazol-3-one
CID 6116222
(4E)-4-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 126004738
4-[(4Z)-3-methyl-5-oxo-4-[(4-phenoxyphenyl)methylidene]pyrazol-1-yl]benzenesulfonamide
CID 143348782

Frequently Asked Questions

What is the IUPAC name of (4E)-5-methyl-2-phenyl-4-[(4-propan-2-yloxyphenyl)methylidene]pyrazol-3-one?
The IUPAC name of (4E)-5-methyl-2-phenyl-4-[(4-propan-2-yloxyphenyl)methylidene]pyrazol-3-one (CID 94831467) is (4E)-5-methyl-2-phenyl-4-[(4-propan-2-yloxyphenyl)methylidene]pyrazol-3-one.
What is the SMILES notation for (4E)-5-methyl-2-phenyl-4-[(4-propan-2-yloxyphenyl)methylidene]pyrazol-3-one?
The canonical SMILES for (4E)-5-methyl-2-phenyl-4-[(4-propan-2-yloxyphenyl)methylidene]pyrazol-3-one is CC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc(OC(C)C)cc1.
What is the InChIKey of (4E)-5-methyl-2-phenyl-4-[(4-propan-2-yloxyphenyl)methylidene]pyrazol-3-one?
The InChIKey is ANUIWBDALXVDCD-CPNJWEJPSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-14(2)24-18-11-9-16(10-12-18)13-19-15(3)21-22(20(19)23)17-7-5-4-6-8-17/h4-14H,1-3H3/b19-13+.
What are the key properties of (4E)-5-methyl-2-phenyl-4-[(4-propan-2-yloxyphenyl)methylidene]pyrazol-3-one?
(4E)-5-methyl-2-phenyl-4-[(4-propan-2-yloxyphenyl)methylidene]pyrazol-3-one has a molecular weight of 320.39 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-methyl-2-phenyl-4-[(4-propan-2-yloxyphenyl)methylidene]pyrazol-3-one is sourced from PubChem (CID 94831467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).