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

C20H18Cl2N2O4 — CID 1021417

IUPAC2-(3,4-dichlorophenyl)-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one
SMILESCOc1cc(C=C2C(=O)N(c3ccc(Cl)c(Cl)c3)N=C2C)cc(OC)c1OC
InChIInChI=1S/C20H18Cl2N2O4/c1-11-14(7-12-8-17(26-2)19(28-4)18(9-12)27-3)20(25)24(23-11)13-5-6-15(21)16(22)10-13/h5-10H,1-4H3
InChIKeyPWBFXJYOWDQSCE-UHFFFAOYSA-N
MW421.28 g/mol
LogP4.83
Rot. Bonds5

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

2-(3,4-dichlorophenyl)-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one (PubChem CID 1021417) has the molecular formula C20H18Cl2N2O4 and a molecular weight of 421.28 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one
PubChem CID1021417
Molecular FormulaC20H18Cl2N2O4
Molecular Weight421.28 g/mol
Exact Mass420.06
IUPAC Name2-(3,4-dichlorophenyl)-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one
SMILESCOc1cc(C=C2C(=O)N(c3ccc(Cl)c(Cl)c3)N=C2C)cc(OC)c1OC
InChIInChI=1S/C20H18Cl2N2O4/c1-11-14(7-12-8-17(26-2)19(28-4)18(9-12)27-3)20(25)24(23-11)13-5-6-15(21)16(22)10-13/h5-10H,1-4H3
InChIKeyPWBFXJYOWDQSCE-UHFFFAOYSA-N
XLogP4.83
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.28
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-chloro-5-[3-methyl-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-1-yl]benzoic acid
CID 1104307
(4E)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)-5-methylpyrazol-3-one
CID 135444157
4-[3-methyl-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-1-yl]benzenesulfonic acid
CID 2921494
(4Z)-2-(3,4-dichlorophenyl)-4-[(4-methoxy-3-nitrophenyl)methylidene]-5-methylpyrazol-3-one
CID 6113088
3-[(4Z)-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 7414761
2-chloro-5-[(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 98194963
2-(4-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 1068746
(4E)-4-[(3,5-ditert-butyl-2-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)-5-methylpyrazol-3-one
CID 5295778
(4Z)-4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-(4-chlorophenyl)-5-methylpyrazol-3-one
CID 6279085
2-[2-chloro-4-[[1-(4-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-6-methoxyphenoxy]acetamide
CID 1228883
(4E)-4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-methyl-2-(3-methylphenyl)pyrazol-3-one
CID 6534572
2-chloro-5-[4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 135414141

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one?
The IUPAC name of 2-(3,4-dichlorophenyl)-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one (CID 1021417) is 2-(3,4-dichlorophenyl)-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one?
The canonical SMILES for 2-(3,4-dichlorophenyl)-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one is COc1cc(C=C2C(=O)N(c3ccc(Cl)c(Cl)c3)N=C2C)cc(OC)c1OC.
What is the InChIKey of 2-(3,4-dichlorophenyl)-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one?
The InChIKey is PWBFXJYOWDQSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N2O4/c1-11-14(7-12-8-17(26-2)19(28-4)18(9-12)27-3)20(25)24(23-11)13-5-6-15(21)16(22)10-13/h5-10H,1-4H3.
What are the key properties of 2-(3,4-dichlorophenyl)-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one?
2-(3,4-dichlorophenyl)-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one has a molecular weight of 421.28 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one is sourced from PubChem (CID 1021417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).