dimethyl 3-(4,6-dichloro-2-fluoro-3-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate

C20H15Cl2FN2O5 — CID 169389723

IUPACdimethyl 3-(4,6-dichloro-2-fluoro-3-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2c(Cl)cc(Cl)c(OC)c2F)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C20H15Cl2FN2O5/c1-28-18-12(22)9-11(21)13(15(18)23)16-14(19(26)29-2)17(20(27)30-3)25(24-16)10-7-5-4-6-8-10/h4-9H,1-3H3
InChIKeyKOKMZWCQGFZQKJ-UHFFFAOYSA-N
MW453.25 g/mol
LogP4.57
Rot. Bonds5

About dimethyl 3-(4,6-dichloro-2-fluoro-3-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate

dimethyl 3-(4,6-dichloro-2-fluoro-3-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169389723) has the molecular formula C20H15Cl2FN2O5 and a molecular weight of 453.25 g/mol. Its IUPAC name is dimethyl 3-(4,6-dichloro-2-fluoro-3-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(4,6-dichloro-2-fluoro-3-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169389723
Molecular FormulaC20H15Cl2FN2O5
Molecular Weight453.25 g/mol
Exact Mass452.03
IUPAC Namedimethyl 3-(4,6-dichloro-2-fluoro-3-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2c(Cl)cc(Cl)c(OC)c2F)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C20H15Cl2FN2O5/c1-28-18-12(22)9-11(21)13(15(18)23)16-14(19(26)29-2)17(20(27)30-3)25(24-16)10-7-5-4-6-8-10/h4-9H,1-3H3
InChIKeyKOKMZWCQGFZQKJ-UHFFFAOYSA-N
XLogP4.57
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.25
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze dimethyl 3-(4,6-dichloro-2-fluoro-3-methoxyphenyl)-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-bromo-3,6-dichloro-2-fluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388366
dimethyl 3-(2,4-dichloro-6-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389493
dimethyl 1-phenyl-3-(2,3,4-trifluoro-6-methoxyphenyl)pyrazole-4,5-dicarboxylate
CID 169390229
dimethyl 3-(3-bromo-5-chloro-4-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388749
dimethyl 3-anthracen-9-yl-1-phenylpyrazole-4,5-dicarboxylate
CID 169387301
dimethyl 3-(3-bromo-2,5,6-trifluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389726
dimethyl 3-(2-fluoro-4,6-dimethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389800
dimethyl 3-(4-chloro-3-ethoxy-2-fluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388919
dimethyl 1-phenyl-3-(2,3,5,6-tetramethylphenyl)pyrazole-4,5-dicarboxylate
CID 169388515
dimethyl 3-[2-(3,4-dichlorophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389953
dimethyl 3-[4-(3,4-dichlorophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389872
dimethyl 3-(2,3-difluoro-4-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387659

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(4,6-dichloro-2-fluoro-3-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(4,6-dichloro-2-fluoro-3-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate (CID 169389723) is dimethyl 3-(4,6-dichloro-2-fluoro-3-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(4,6-dichloro-2-fluoro-3-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(4,6-dichloro-2-fluoro-3-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2c(Cl)cc(Cl)c(OC)c2F)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-(4,6-dichloro-2-fluoro-3-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is KOKMZWCQGFZQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2FN2O5/c1-28-18-12(22)9-11(21)13(15(18)23)16-14(19(26)29-2)17(20(27)30-3)25(24-16)10-7-5-4-6-8-10/h4-9H,1-3H3.
What are the key properties of dimethyl 3-(4,6-dichloro-2-fluoro-3-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-(4,6-dichloro-2-fluoro-3-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 453.25 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(4,6-dichloro-2-fluoro-3-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169389723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).