(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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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).