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

C21H19ClN2O5 — CID 5467427

IUPAC(4E)-2-(4-chlorobenzoyl)-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one
SMILESCOc1cc(/C=C2/C(=O)N(C(=O)c3ccc(Cl)cc3)N=C2C)cc(OC)c1OC
InChIInChI=1S/C21H19ClN2O5/c1-12-16(9-13-10-17(27-2)19(29-4)18(11-13)28-3)21(26)24(23-12)20(25)14-5-7-15(22)8-6-14/h5-11H,1-4H3/b16-9+
InChIKeyOIBGKDWRHLRRSB-CXUHLZMHSA-N
MW414.85 g/mol
LogP3.81
Rot. Bonds5

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

(4E)-2-(4-chlorobenzoyl)-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one (PubChem CID 5467427) has the molecular formula C21H19ClN2O5 and a molecular weight of 414.85 g/mol. Its IUPAC name is (4E)-2-(4-chlorobenzoyl)-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one.

Molecular Properties

Compound Name(4E)-2-(4-chlorobenzoyl)-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one
PubChem CID5467427
Molecular FormulaC21H19ClN2O5
Molecular Weight414.85 g/mol
Exact Mass414.10
IUPAC Name(4E)-2-(4-chlorobenzoyl)-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one
SMILESCOc1cc(/C=C2/C(=O)N(C(=O)c3ccc(Cl)cc3)N=C2C)cc(OC)c1OC
InChIInChI=1S/C21H19ClN2O5/c1-12-16(9-13-10-17(27-2)19(29-4)18(11-13)28-3)21(26)24(23-12)20(25)14-5-7-15(22)8-6-14/h5-11H,1-4H3/b16-9+
InChIKeyOIBGKDWRHLRRSB-CXUHLZMHSA-N
XLogP3.81
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.85
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(4-chlorobenzoyl)-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one?
The IUPAC name of (4E)-2-(4-chlorobenzoyl)-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one (CID 5467427) is (4E)-2-(4-chlorobenzoyl)-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one.
What is the SMILES notation for (4E)-2-(4-chlorobenzoyl)-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one?
The canonical SMILES for (4E)-2-(4-chlorobenzoyl)-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one is COc1cc(/C=C2/C(=O)N(C(=O)c3ccc(Cl)cc3)N=C2C)cc(OC)c1OC.
What is the InChIKey of (4E)-2-(4-chlorobenzoyl)-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one?
The InChIKey is OIBGKDWRHLRRSB-CXUHLZMHSA-N. The full InChI is InChI=1S/C21H19ClN2O5/c1-12-16(9-13-10-17(27-2)19(29-4)18(11-13)28-3)21(26)24(23-12)20(25)14-5-7-15(22)8-6-14/h5-11H,1-4H3/b16-9+.
What are the key properties of (4E)-2-(4-chlorobenzoyl)-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one?
(4E)-2-(4-chlorobenzoyl)-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one has a molecular weight of 414.85 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(4-chlorobenzoyl)-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one is sourced from PubChem (CID 5467427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).