diethyl 1-(3-methylphenyl)-3-(3-oxobenzo[f]chromen-2-yl)pyrazole-4,5-dicarboxylate

C29H24N2O6 — CID 71740356

IUPACdiethyl 1-(3-methylphenyl)-3-(3-oxobenzo[f]chromen-2-yl)pyrazole-4,5-dicarboxylate
SMILESCCOC(=O)c1c(-c2cc3c(ccc4ccccc43)oc2=O)nn(-c2cccc(C)c2)c1C(=O)OCC
InChIInChI=1S/C29H24N2O6/c1-4-35-28(33)24-25(30-31(26(24)29(34)36-5-2)19-11-8-9-17(3)15-19)22-16-21-20-12-7-6-10-18(20)13-14-23(21)37-27(22)32/h6-16H,4-5H2,1-3H3
InChIKeyJWLLCMGHKAKAEU-UHFFFAOYSA-N
MW496.52 g/mol
LogP5.46
Rot. Bonds6

About diethyl 1-(3-methylphenyl)-3-(3-oxobenzo[f]chromen-2-yl)pyrazole-4,5-dicarboxylate

diethyl 1-(3-methylphenyl)-3-(3-oxobenzo[f]chromen-2-yl)pyrazole-4,5-dicarboxylate (PubChem CID 71740356) has the molecular formula C29H24N2O6 and a molecular weight of 496.52 g/mol. Its IUPAC name is diethyl 1-(3-methylphenyl)-3-(3-oxobenzo[f]chromen-2-yl)pyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-(3-methylphenyl)-3-(3-oxobenzo[f]chromen-2-yl)pyrazole-4,5-dicarboxylate
PubChem CID71740356
Molecular FormulaC29H24N2O6
Molecular Weight496.52 g/mol
Exact Mass496.16
IUPAC Namediethyl 1-(3-methylphenyl)-3-(3-oxobenzo[f]chromen-2-yl)pyrazole-4,5-dicarboxylate
SMILESCCOC(=O)c1c(-c2cc3c(ccc4ccccc43)oc2=O)nn(-c2cccc(C)c2)c1C(=O)OCC
InChIInChI=1S/C29H24N2O6/c1-4-35-28(33)24-25(30-31(26(24)29(34)36-5-2)19-11-8-9-17(3)15-19)22-16-21-20-12-7-6-10-18(20)13-14-23(21)37-27(22)32/h6-16H,4-5H2,1-3H3
InChIKeyJWLLCMGHKAKAEU-UHFFFAOYSA-N
XLogP5.46
TPSA100.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.52
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze diethyl 1-(3-methylphenyl)-3-(3-oxobenzo[f]chromen-2-yl)pyrazole-4,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl 1-(3-methylphenyl)-3-(3-oxobenzo[f]chromen-2-yl)pyrazole-4,5-dicarboxylate?
The IUPAC name of diethyl 1-(3-methylphenyl)-3-(3-oxobenzo[f]chromen-2-yl)pyrazole-4,5-dicarboxylate (CID 71740356) is diethyl 1-(3-methylphenyl)-3-(3-oxobenzo[f]chromen-2-yl)pyrazole-4,5-dicarboxylate.
What is the SMILES notation for diethyl 1-(3-methylphenyl)-3-(3-oxobenzo[f]chromen-2-yl)pyrazole-4,5-dicarboxylate?
The canonical SMILES for diethyl 1-(3-methylphenyl)-3-(3-oxobenzo[f]chromen-2-yl)pyrazole-4,5-dicarboxylate is CCOC(=O)c1c(-c2cc3c(ccc4ccccc43)oc2=O)nn(-c2cccc(C)c2)c1C(=O)OCC.
What is the InChIKey of diethyl 1-(3-methylphenyl)-3-(3-oxobenzo[f]chromen-2-yl)pyrazole-4,5-dicarboxylate?
The InChIKey is JWLLCMGHKAKAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O6/c1-4-35-28(33)24-25(30-31(26(24)29(34)36-5-2)19-11-8-9-17(3)15-19)22-16-21-20-12-7-6-10-18(20)13-14-23(21)37-27(22)32/h6-16H,4-5H2,1-3H3.
What are the key properties of diethyl 1-(3-methylphenyl)-3-(3-oxobenzo[f]chromen-2-yl)pyrazole-4,5-dicarboxylate?
diethyl 1-(3-methylphenyl)-3-(3-oxobenzo[f]chromen-2-yl)pyrazole-4,5-dicarboxylate has a molecular weight of 496.52 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-(3-methylphenyl)-3-(3-oxobenzo[f]chromen-2-yl)pyrazole-4,5-dicarboxylate is sourced from PubChem (CID 71740356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).