dimethyl 3-(5-bromo-2-butoxy-3-iodophenyl)-1-phenylpyrazole-4,5-dicarboxylate

C23H22BrIN2O5 — CID 169389391

IUPACdimethyl 3-(5-bromo-2-butoxy-3-iodophenyl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESCCCCOc1c(I)cc(Br)cc1-c1nn(-c2ccccc2)c(C(=O)OC)c1C(=O)OC
InChIInChI=1S/C23H22BrIN2O5/c1-4-5-11-32-21-16(12-14(24)13-17(21)25)19-18(22(28)30-2)20(23(29)31-3)27(26-19)15-9-7-6-8-10-15/h6-10,12-13H,4-5,11H2,1-3H3
InChIKeyDUKBQBLKEPLCFB-UHFFFAOYSA-N
MW613.25 g/mol
LogP5.66
Rot. Bonds8

About dimethyl 3-(5-bromo-2-butoxy-3-iodophenyl)-1-phenylpyrazole-4,5-dicarboxylate

dimethyl 3-(5-bromo-2-butoxy-3-iodophenyl)-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169389391) has the molecular formula C23H22BrIN2O5 and a molecular weight of 613.25 g/mol. Its IUPAC name is dimethyl 3-(5-bromo-2-butoxy-3-iodophenyl)-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(5-bromo-2-butoxy-3-iodophenyl)-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169389391
Molecular FormulaC23H22BrIN2O5
Molecular Weight613.25 g/mol
Exact Mass611.98
IUPAC Namedimethyl 3-(5-bromo-2-butoxy-3-iodophenyl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESCCCCOc1c(I)cc(Br)cc1-c1nn(-c2ccccc2)c(C(=O)OC)c1C(=O)OC
InChIInChI=1S/C23H22BrIN2O5/c1-4-5-11-32-21-16(12-14(24)13-17(21)25)19-18(22(28)30-2)20(23(29)31-3)27(26-19)15-9-7-6-8-10-15/h6-10,12-13H,4-5,11H2,1-3H3
InChIKeyDUKBQBLKEPLCFB-UHFFFAOYSA-N
XLogP5.66
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.25
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze dimethyl 3-(5-bromo-2-butoxy-3-iodophenyl)-1-phenylpyrazole-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

Related Compounds

dimethyl 3-(2-butoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388999
dimethyl 3-(4-bromo-2-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388522
dimethyl 3-(3,5-dibromo-2-hydroxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387348
dimethyl 3-(2,3-dibromo-5-ethoxy-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389358
dimethyl 3-(3,5-dimethyl-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388994
dimethyl 3-[5-bromo-2-(4-ethoxy-4-oxobutoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389228
dimethyl 3-(2-bromo-5-ethoxy-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389337
dimethyl 3-(5-chloro-2-pentoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389024
dimethyl 3-(4-octoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387473
dimethyl 3-(4-hexoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387570
dimethyl 3-[2-(hexoxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387866
dimethyl 3-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389013

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(5-bromo-2-butoxy-3-iodophenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(5-bromo-2-butoxy-3-iodophenyl)-1-phenylpyrazole-4,5-dicarboxylate (CID 169389391) is dimethyl 3-(5-bromo-2-butoxy-3-iodophenyl)-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(5-bromo-2-butoxy-3-iodophenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(5-bromo-2-butoxy-3-iodophenyl)-1-phenylpyrazole-4,5-dicarboxylate is CCCCOc1c(I)cc(Br)cc1-c1nn(-c2ccccc2)c(C(=O)OC)c1C(=O)OC.
What is the InChIKey of dimethyl 3-(5-bromo-2-butoxy-3-iodophenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is DUKBQBLKEPLCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrIN2O5/c1-4-5-11-32-21-16(12-14(24)13-17(21)25)19-18(22(28)30-2)20(23(29)31-3)27(26-19)15-9-7-6-8-10-15/h6-10,12-13H,4-5,11H2,1-3H3.
What are the key properties of dimethyl 3-(5-bromo-2-butoxy-3-iodophenyl)-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-(5-bromo-2-butoxy-3-iodophenyl)-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 613.25 g/mol, XLogP of 5.66, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(5-bromo-2-butoxy-3-iodophenyl)-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169389391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).