2-(3,4-dimethylphenyl)-5-methyl-4-[(2-propoxyphenyl)methylidene]pyrazol-3-one

C22H24N2O2 — CID 2913592

IUPAC2-(3,4-dimethylphenyl)-5-methyl-4-[(2-propoxyphenyl)methylidene]pyrazol-3-one
SMILESCCCOc1ccccc1C=C1C(=O)N(c2ccc(C)c(C)c2)N=C1C
InChIInChI=1S/C22H24N2O2/c1-5-12-26-21-9-7-6-8-18(21)14-20-17(4)23-24(22(20)25)19-11-10-15(2)16(3)13-19/h6-11,13-14H,5,12H2,1-4H3
InChIKeyZBHFHZAOHHHIST-UHFFFAOYSA-N
MW348.45 g/mol
LogP4.90
Rot. Bonds5

About 2-(3,4-dimethylphenyl)-5-methyl-4-[(2-propoxyphenyl)methylidene]pyrazol-3-one

2-(3,4-dimethylphenyl)-5-methyl-4-[(2-propoxyphenyl)methylidene]pyrazol-3-one (PubChem CID 2913592) has the molecular formula C22H24N2O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-5-methyl-4-[(2-propoxyphenyl)methylidene]pyrazol-3-one.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-5-methyl-4-[(2-propoxyphenyl)methylidene]pyrazol-3-one
PubChem CID2913592
Molecular FormulaC22H24N2O2
Molecular Weight348.45 g/mol
Exact Mass348.18
IUPAC Name2-(3,4-dimethylphenyl)-5-methyl-4-[(2-propoxyphenyl)methylidene]pyrazol-3-one
SMILESCCCOc1ccccc1C=C1C(=O)N(c2ccc(C)c(C)c2)N=C1C
InChIInChI=1S/C22H24N2O2/c1-5-12-26-21-9-7-6-8-18(21)14-20-17(4)23-24(22(20)25)19-11-10-15(2)16(3)13-19/h6-11,13-14H,5,12H2,1-4H3
InChIKeyZBHFHZAOHHHIST-UHFFFAOYSA-N
XLogP4.90
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 54.90
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

4-[(2-butoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 4289799
(4E)-4-[(2-ethoxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one
CID 1333920
(4E)-5-methyl-2-phenyl-4-[(2-phenylmethoxyphenyl)methylidene]pyrazol-3-one
CID 44665480
5-methyl-2-phenyl-4-[(2-prop-2-enoxyphenyl)methylidene]pyrazol-3-one
CID 2869483
2-[2-[(E)-[1-(3,4-dichlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenoxy]acetonitrile
CID 6536723
(4E)-2-(3,4-dimethylphenyl)-4-[(4-ethoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 1122057
2-[2-[[1-(4-cyanophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide
CID 71833941
2-chloro-5-[4-[(2-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1253034
(4Z)-2-(3,4-dimethylphenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 6163352
(4E)-5-methyl-2-phenyl-4-[(4-propoxyphenyl)methylidene]pyrazol-3-one
CID 19576301
(4Z)-4-[(2,4-dichlorophenyl)methylidene]-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one
CID 6023463
(4E)-4-[(2,4-dichlorophenyl)methylidene]-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one
CID 6485116

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)-5-methyl-4-[(2-propoxyphenyl)methylidene]pyrazol-3-one?
The IUPAC name of 2-(3,4-dimethylphenyl)-5-methyl-4-[(2-propoxyphenyl)methylidene]pyrazol-3-one (CID 2913592) is 2-(3,4-dimethylphenyl)-5-methyl-4-[(2-propoxyphenyl)methylidene]pyrazol-3-one.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-5-methyl-4-[(2-propoxyphenyl)methylidene]pyrazol-3-one?
The canonical SMILES for 2-(3,4-dimethylphenyl)-5-methyl-4-[(2-propoxyphenyl)methylidene]pyrazol-3-one is CCCOc1ccccc1C=C1C(=O)N(c2ccc(C)c(C)c2)N=C1C.
What is the InChIKey of 2-(3,4-dimethylphenyl)-5-methyl-4-[(2-propoxyphenyl)methylidene]pyrazol-3-one?
The InChIKey is ZBHFHZAOHHHIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2/c1-5-12-26-21-9-7-6-8-18(21)14-20-17(4)23-24(22(20)25)19-11-10-15(2)16(3)13-19/h6-11,13-14H,5,12H2,1-4H3.
What are the key properties of 2-(3,4-dimethylphenyl)-5-methyl-4-[(2-propoxyphenyl)methylidene]pyrazol-3-one?
2-(3,4-dimethylphenyl)-5-methyl-4-[(2-propoxyphenyl)methylidene]pyrazol-3-one has a molecular weight of 348.45 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)-5-methyl-4-[(2-propoxyphenyl)methylidene]pyrazol-3-one is sourced from PubChem (CID 2913592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).