(4E)-2-(2-hydroxybenzoyl)-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one

C21H20N2O6 — CID 5467421

IUPAC(4E)-2-(2-hydroxybenzoyl)-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one
SMILESCOc1cc(/C=C2/C(=O)N(C(=O)c3ccccc3O)N=C2C)cc(OC)c1OC
InChIInChI=1S/C21H20N2O6/c1-12-15(9-13-10-17(27-2)19(29-4)18(11-13)28-3)21(26)23(22-12)20(25)14-7-5-6-8-16(14)24/h5-11,24H,1-4H3/b15-9+
InChIKeyDTBDBKHBMOFRPV-OQLLNIDSSA-N
MW396.40 g/mol
LogP2.86
Rot. Bonds5

About (4E)-2-(2-hydroxybenzoyl)-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one

(4E)-2-(2-hydroxybenzoyl)-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one (PubChem CID 5467421) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is (4E)-2-(2-hydroxybenzoyl)-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one.

Molecular Properties

Compound Name(4E)-2-(2-hydroxybenzoyl)-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one
PubChem CID5467421
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC Name(4E)-2-(2-hydroxybenzoyl)-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one
SMILESCOc1cc(/C=C2/C(=O)N(C(=O)c3ccccc3O)N=C2C)cc(OC)c1OC
InChIInChI=1S/C21H20N2O6/c1-12-15(9-13-10-17(27-2)19(29-4)18(11-13)28-3)21(26)23(22-12)20(25)14-7-5-6-8-16(14)24/h5-11,24H,1-4H3/b15-9+
InChIKeyDTBDBKHBMOFRPV-OQLLNIDSSA-N
XLogP2.86
TPSA97.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-[(2-Hydroxyphenyl)carbonyl]-4-[(3,4-dimethoxyphenyl)methylene]-3-methyl-2-pyrazolin-5-one
CID 5467419
(4E)-2-(2-hydroxybenzoyl)-4-[(4-methoxyphenyl)methylene]-5-methyl-pyrazol-3-one
CID 5351408
(4Z)-2-(2-hydroxybenzoyl)-4-[(4-methoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 5896625
(4E)-2-(2-hydroxybenzoyl)-4-[(4-hydroxy-3-methoxy-phenyl)methylene]-5-methyl-pyrazol-3-one
CID 135499336
(5-(3,4-dimethoxyphenyl)-3-(2-hydroxy-4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl)(phenyl)methanone
CID 4638308
N'-(2,3-dimethoxybenzylidene)-2,4-dihydroxybenzohydrazide
CID 6876930
[5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxyphenyl)methanone
CID 3147081
2-Methyl-4-[(3,4,5-trimethoxyphenyl)methyl]phthalazin-1-one
CID 15959116
Benzohydrazide, 2-hydroxy-N2-[1-(2,4-dimethoxyphenyl)ethylideno]-
CID 5397447
2,4-Dihydroxy-N'-(3,4,5-trimethoxybenzylidene)benzohydrazide
CID 9637005
(4E)-2-(4-chlorobenzoyl)-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylene]pyrazol-3-one
CID 5467427
N'-[1-(2,4-dimethoxyphenyl)ethylidene]-3,5-dihydroxybenzohydrazide
CID 5719113

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(2-hydroxybenzoyl)-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one?
The IUPAC name of (4E)-2-(2-hydroxybenzoyl)-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one (CID 5467421) is (4E)-2-(2-hydroxybenzoyl)-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one.
What is the SMILES notation for (4E)-2-(2-hydroxybenzoyl)-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one?
The canonical SMILES for (4E)-2-(2-hydroxybenzoyl)-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one is COc1cc(/C=C2/C(=O)N(C(=O)c3ccccc3O)N=C2C)cc(OC)c1OC.
What is the InChIKey of (4E)-2-(2-hydroxybenzoyl)-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one?
The InChIKey is DTBDBKHBMOFRPV-OQLLNIDSSA-N. The full InChI is InChI=1S/C21H20N2O6/c1-12-15(9-13-10-17(27-2)19(29-4)18(11-13)28-3)21(26)23(22-12)20(25)14-7-5-6-8-16(14)24/h5-11,24H,1-4H3/b15-9+.
What are the key properties of (4E)-2-(2-hydroxybenzoyl)-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one?
(4E)-2-(2-hydroxybenzoyl)-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one has a molecular weight of 396.40 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(2-hydroxybenzoyl)-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one is sourced from PubChem (CID 5467421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).