dimethyl 3-[4-[(2-methylphenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate

C27H24N2O5 — CID 169387768

IUPACdimethyl 3-[4-[(2-methylphenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccc(OCc3ccccc3C)cc2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C27H24N2O5/c1-18-9-7-8-10-20(18)17-34-22-15-13-19(14-16-22)24-23(26(30)32-2)25(27(31)33-3)29(28-24)21-11-5-4-6-12-21/h4-16H,17H2,1-3H3
InChIKeyVDKUKJDXSYQIHR-UHFFFAOYSA-N
MW456.50 g/mol
LogP5.00
Rot. Bonds7

About dimethyl 3-[4-[(2-methylphenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate

dimethyl 3-[4-[(2-methylphenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169387768) has the molecular formula C27H24N2O5 and a molecular weight of 456.50 g/mol. Its IUPAC name is dimethyl 3-[4-[(2-methylphenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[4-[(2-methylphenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169387768
Molecular FormulaC27H24N2O5
Molecular Weight456.50 g/mol
Exact Mass456.17
IUPAC Namedimethyl 3-[4-[(2-methylphenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccc(OCc3ccccc3C)cc2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C27H24N2O5/c1-18-9-7-8-10-20(18)17-34-22-15-13-19(14-16-22)24-23(26(30)32-2)25(27(31)33-3)29(28-24)21-11-5-4-6-12-21/h4-16H,17H2,1-3H3
InChIKeyVDKUKJDXSYQIHR-UHFFFAOYSA-N
XLogP5.00
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze dimethyl 3-[4-[(2-methylphenyl)methoxy]phenyl]-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-[4-[(2,4-difluorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387890
dimethyl 3-(4-acetyloxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387423
dimethyl 3-(4-octoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387473
dimethyl 3-(4-hexoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387570
dimethyl 3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388121
dimethyl 3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388411
dimethyl 3-[4-(4-cyanobutoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389234
dimethyl 3-(2-ethyl-6-methylphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388372
dimethyl 3-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388317
dimethyl 3-[4-[(3-fluorophenoxy)methyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387913
dimethyl 3-[3-[(4-fluorophenoxy)methyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387925
dimethyl 3-[3-[(3-chloro-2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387905

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[4-[(2-methylphenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[4-[(2-methylphenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate (CID 169387768) is dimethyl 3-[4-[(2-methylphenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[4-[(2-methylphenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[4-[(2-methylphenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2ccc(OCc3ccccc3C)cc2)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-[4-[(2-methylphenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is VDKUKJDXSYQIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O5/c1-18-9-7-8-10-20(18)17-34-22-15-13-19(14-16-22)24-23(26(30)32-2)25(27(31)33-3)29(28-24)21-11-5-4-6-12-21/h4-16H,17H2,1-3H3.
What are the key properties of dimethyl 3-[4-[(2-methylphenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-[4-[(2-methylphenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 456.50 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[4-[(2-methylphenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169387768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).