methyl 4-[(4Z)-3,5-dioxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazolidin-1-yl]benzoate

C21H20N2O7 — CID 1134805

IUPACmethyl 4-[(4Z)-3,5-dioxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2NC(=O)/C(=C/c3cc(OC)c(OC)c(OC)c3)C2=O)cc1
InChIInChI=1S/C21H20N2O7/c1-27-16-10-12(11-17(28-2)18(16)29-3)9-15-19(24)22-23(20(15)25)14-7-5-13(6-8-14)21(26)30-4/h5-11H,1-4H3,(H,22,24)/b15-9-
InChIKeyBDTAWFFFOYHBIU-DHDCSXOGSA-N
MW412.40 g/mol
LogP1.96
Rot. Bonds6

About methyl 4-[(4Z)-3,5-dioxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazolidin-1-yl]benzoate

methyl 4-[(4Z)-3,5-dioxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazolidin-1-yl]benzoate (PubChem CID 1134805) has the molecular formula C21H20N2O7 and a molecular weight of 412.40 g/mol. Its IUPAC name is methyl 4-[(4Z)-3,5-dioxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4Z)-3,5-dioxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazolidin-1-yl]benzoate
PubChem CID1134805
Molecular FormulaC21H20N2O7
Molecular Weight412.40 g/mol
Exact Mass412.13
IUPAC Namemethyl 4-[(4Z)-3,5-dioxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2NC(=O)/C(=C/c3cc(OC)c(OC)c(OC)c3)C2=O)cc1
InChIInChI=1S/C21H20N2O7/c1-27-16-10-12(11-17(28-2)18(16)29-3)9-15-19(24)22-23(20(15)25)14-7-5-13(6-8-14)21(26)30-4/h5-11H,1-4H3,(H,22,24)/b15-9-
InChIKeyBDTAWFFFOYHBIU-DHDCSXOGSA-N
XLogP1.96
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_D(46)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4Z)-3,5-dioxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazolidin-1-yl]benzoate?
The IUPAC name of methyl 4-[(4Z)-3,5-dioxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazolidin-1-yl]benzoate (CID 1134805) is methyl 4-[(4Z)-3,5-dioxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazolidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[(4Z)-3,5-dioxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazolidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[(4Z)-3,5-dioxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazolidin-1-yl]benzoate is COC(=O)c1ccc(N2NC(=O)/C(=C/c3cc(OC)c(OC)c(OC)c3)C2=O)cc1.
What is the InChIKey of methyl 4-[(4Z)-3,5-dioxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazolidin-1-yl]benzoate?
The InChIKey is BDTAWFFFOYHBIU-DHDCSXOGSA-N. The full InChI is InChI=1S/C21H20N2O7/c1-27-16-10-12(11-17(28-2)18(16)29-3)9-15-19(24)22-23(20(15)25)14-7-5-13(6-8-14)21(26)30-4/h5-11H,1-4H3,(H,22,24)/b15-9-.
What are the key properties of methyl 4-[(4Z)-3,5-dioxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazolidin-1-yl]benzoate?
methyl 4-[(4Z)-3,5-dioxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazolidin-1-yl]benzoate has a molecular weight of 412.40 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4Z)-3,5-dioxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazolidin-1-yl]benzoate is sourced from PubChem (CID 1134805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).