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

C26H20ClFN2O5 — CID 169387905

IUPACdimethyl 3-[3-[(3-chloro-2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2cccc(OCc3cccc(Cl)c3F)c2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C26H20ClFN2O5/c1-33-25(31)21-23(29-30(24(21)26(32)34-2)18-10-4-3-5-11-18)16-8-6-12-19(14-16)35-15-17-9-7-13-20(27)22(17)28/h3-14H,15H2,1-2H3
InChIKeyMKGGXMARSAWUMO-UHFFFAOYSA-N
MW494.91 g/mol
LogP5.48
Rot. Bonds7

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

dimethyl 3-[3-[(3-chloro-2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169387905) has the molecular formula C26H20ClFN2O5 and a molecular weight of 494.91 g/mol. Its IUPAC name is dimethyl 3-[3-[(3-chloro-2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[3-[(3-chloro-2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169387905
Molecular FormulaC26H20ClFN2O5
Molecular Weight494.91 g/mol
Exact Mass494.10
IUPAC Namedimethyl 3-[3-[(3-chloro-2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2cccc(OCc3cccc(Cl)c3F)c2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C26H20ClFN2O5/c1-33-25(31)21-23(29-30(24(21)26(32)34-2)18-10-4-3-5-11-18)16-8-6-12-19(14-16)35-15-17-9-7-13-20(27)22(17)28/h3-14H,15H2,1-2H3
InChIKeyMKGGXMARSAWUMO-UHFFFAOYSA-N
XLogP5.48
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.91
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze dimethyl 3-[3-[(3-chloro-2-fluorophenyl)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-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388411
dimethyl 3-[3-[(4-bromo-2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388002
dimethyl 3-[3-[(4-fluorophenoxy)methyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387925
dimethyl 3-[4-[(3-fluorophenoxy)methyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387913
dimethyl 3-[4-[(2-methylphenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387768
dimethyl 3-[4-[(2,4-difluorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387890
dimethyl 1-phenyl-3-(3-pyrrol-1-ylphenyl)pyrazole-4,5-dicarboxylate
CID 169389848
dimethyl 3-[4-(3,4-dichlorophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389872
dimethyl 3-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388331
dimethyl 3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388121
dimethyl 3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388707
dimethyl 3-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388292

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[3-[(3-chloro-2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[3-[(3-chloro-2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate (CID 169387905) is dimethyl 3-[3-[(3-chloro-2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[3-[(3-chloro-2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[3-[(3-chloro-2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2cccc(OCc3cccc(Cl)c3F)c2)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-[3-[(3-chloro-2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is MKGGXMARSAWUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClFN2O5/c1-33-25(31)21-23(29-30(24(21)26(32)34-2)18-10-4-3-5-11-18)16-8-6-12-19(14-16)35-15-17-9-7-13-20(27)22(17)28/h3-14H,15H2,1-2H3.
What are the key properties of dimethyl 3-[3-[(3-chloro-2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-[3-[(3-chloro-2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 494.91 g/mol, XLogP of 5.48, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[3-[(3-chloro-2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169387905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).