ethyl 1-(2-bromo-3-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carboxylate

C20H19BrN2O5S — CID 70268180

IUPACethyl 1-(2-bromo-3-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2cccc(OC)c2Br)n1
InChIInChI=1S/C20H19BrN2O5S/c1-4-28-20(24)15-12-17(13-8-10-14(11-9-13)29(3,25)26)23(22-15)16-6-5-7-18(27-2)19(16)21/h5-12H,4H2,1-3H3
InChIKeyYACRMLJXDJTVEB-UHFFFAOYSA-N
MW479.35 g/mol
LogP3.89
Rot. Bonds6

About ethyl 1-(2-bromo-3-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carboxylate

ethyl 1-(2-bromo-3-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carboxylate (PubChem CID 70268180) has the molecular formula C20H19BrN2O5S and a molecular weight of 479.35 g/mol. Its IUPAC name is ethyl 1-(2-bromo-3-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-bromo-3-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carboxylate
PubChem CID70268180
Molecular FormulaC20H19BrN2O5S
Molecular Weight479.35 g/mol
Exact Mass478.02
IUPAC Nameethyl 1-(2-bromo-3-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2cccc(OC)c2Br)n1
InChIInChI=1S/C20H19BrN2O5S/c1-4-28-20(24)15-12-17(13-8-10-14(11-9-13)29(3,25)26)23(22-15)16-6-5-7-18(27-2)19(16)21/h5-12H,4H2,1-3H3
InChIKeyYACRMLJXDJTVEB-UHFFFAOYSA-N
XLogP3.89
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.35
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 158834534
1-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-bromo-3-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(2-bromo-3-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carboxylate (CID 70268180) is ethyl 1-(2-bromo-3-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(2-bromo-3-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(2-bromo-3-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2cccc(OC)c2Br)n1.
What is the InChIKey of ethyl 1-(2-bromo-3-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carboxylate?
The InChIKey is YACRMLJXDJTVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O5S/c1-4-28-20(24)15-12-17(13-8-10-14(11-9-13)29(3,25)26)23(22-15)16-6-5-7-18(27-2)19(16)21/h5-12H,4H2,1-3H3.
What are the key properties of ethyl 1-(2-bromo-3-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carboxylate?
ethyl 1-(2-bromo-3-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carboxylate has a molecular weight of 479.35 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-bromo-3-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 70268180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).