diethyl 1-(4-bromophenyl)-3-(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)pyrazole-4,5-dicarboxylate

C29H21BrN2O8 — CID 162675054

IUPACdiethyl 1-(4-bromophenyl)-3-(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)pyrazole-4,5-dicarboxylate
SMILESCCOC(=O)c1c(-c2cc(O)c3c(c2)C(=O)c2cccc(O)c2C3=O)nn(-c2ccc(Br)cc2)c1C(=O)OCC
InChIInChI=1S/C29H21BrN2O8/c1-3-39-28(37)23-24(31-32(25(23)29(38)40-4-2)16-10-8-15(30)9-11-16)14-12-18-22(20(34)13-14)27(36)21-17(26(18)35)6-5-7-19(21)33/h5-13,33-34H,3-4H2,1-2H3
InChIKeyXRWPNKPWZXXGAQ-UHFFFAOYSA-N
MW605.40 g/mol
LogP4.84
Rot. Bonds6

About diethyl 1-(4-bromophenyl)-3-(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)pyrazole-4,5-dicarboxylate

diethyl 1-(4-bromophenyl)-3-(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)pyrazole-4,5-dicarboxylate (PubChem CID 162675054) has the molecular formula C29H21BrN2O8 and a molecular weight of 605.40 g/mol. Its IUPAC name is diethyl 1-(4-bromophenyl)-3-(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)pyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-(4-bromophenyl)-3-(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)pyrazole-4,5-dicarboxylate
PubChem CID162675054
Molecular FormulaC29H21BrN2O8
Molecular Weight605.40 g/mol
Exact Mass604.05
IUPAC Namediethyl 1-(4-bromophenyl)-3-(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)pyrazole-4,5-dicarboxylate
SMILESCCOC(=O)c1c(-c2cc(O)c3c(c2)C(=O)c2cccc(O)c2C3=O)nn(-c2ccc(Br)cc2)c1C(=O)OCC
InChIInChI=1S/C29H21BrN2O8/c1-3-39-28(37)23-24(31-32(25(23)29(38)40-4-2)16-10-8-15(30)9-11-16)14-12-18-22(20(34)13-14)27(36)21-17(26(18)35)6-5-7-19(21)33/h5-13,33-34H,3-4H2,1-2H3
InChIKeyXRWPNKPWZXXGAQ-UHFFFAOYSA-N
XLogP4.84
TPSA145.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.40
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze diethyl 1-(4-bromophenyl)-3-(4,5-dihydroxy-9,10-dioxoanthracen-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-(4-bromophenyl)-3-(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)pyrazole-4,5-dicarboxylate?
The IUPAC name of diethyl 1-(4-bromophenyl)-3-(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)pyrazole-4,5-dicarboxylate (CID 162675054) is diethyl 1-(4-bromophenyl)-3-(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)pyrazole-4,5-dicarboxylate.
What is the SMILES notation for diethyl 1-(4-bromophenyl)-3-(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)pyrazole-4,5-dicarboxylate?
The canonical SMILES for diethyl 1-(4-bromophenyl)-3-(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)pyrazole-4,5-dicarboxylate is CCOC(=O)c1c(-c2cc(O)c3c(c2)C(=O)c2cccc(O)c2C3=O)nn(-c2ccc(Br)cc2)c1C(=O)OCC.
What is the InChIKey of diethyl 1-(4-bromophenyl)-3-(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)pyrazole-4,5-dicarboxylate?
The InChIKey is XRWPNKPWZXXGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21BrN2O8/c1-3-39-28(37)23-24(31-32(25(23)29(38)40-4-2)16-10-8-15(30)9-11-16)14-12-18-22(20(34)13-14)27(36)21-17(26(18)35)6-5-7-19(21)33/h5-13,33-34H,3-4H2,1-2H3.
What are the key properties of diethyl 1-(4-bromophenyl)-3-(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)pyrazole-4,5-dicarboxylate?
diethyl 1-(4-bromophenyl)-3-(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)pyrazole-4,5-dicarboxylate has a molecular weight of 605.40 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-(4-bromophenyl)-3-(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)pyrazole-4,5-dicarboxylate is sourced from PubChem (CID 162675054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).