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

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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).