dimethyl 3-(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate

C24H25BrN2O6 — CID 169389041

IUPACdimethyl 3-(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESCCOc1cc(-c2nn(-c3ccccc3)c(C(=O)OC)c2C(=O)OC)c(Br)cc1OC(C)C
InChIInChI=1S/C24H25BrN2O6/c1-6-32-18-12-16(17(25)13-19(18)33-14(2)3)21-20(23(28)30-4)22(24(29)31-5)27(26-21)15-10-8-7-9-11-15/h7-14H,6H2,1-5H3
InChIKeyGENUAXJCSRMWHR-UHFFFAOYSA-N
MW517.38 g/mol
LogP5.06
Rot. Bonds8

About dimethyl 3-(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate

dimethyl 3-(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169389041) has the molecular formula C24H25BrN2O6 and a molecular weight of 517.38 g/mol. Its IUPAC name is dimethyl 3-(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169389041
Molecular FormulaC24H25BrN2O6
Molecular Weight517.38 g/mol
Exact Mass516.09
IUPAC Namedimethyl 3-(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESCCOc1cc(-c2nn(-c3ccccc3)c(C(=O)OC)c2C(=O)OC)c(Br)cc1OC(C)C
InChIInChI=1S/C24H25BrN2O6/c1-6-32-18-12-16(17(25)13-19(18)33-14(2)3)21-20(23(28)30-4)22(24(29)31-5)27(26-21)15-10-8-7-9-11-15/h7-14H,6H2,1-5H3
InChIKeyGENUAXJCSRMWHR-UHFFFAOYSA-N
XLogP5.06
TPSA88.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.38
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

dimethyl 3-(2-bromo-5-ethoxy-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389337
dimethyl 3-(4-acetyloxy-2-bromo-5-ethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388319
dimethyl 3-(2,3-dibromo-5-ethoxy-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389358
dimethyl 3-[4-[2-(benzylamino)-2-oxoethoxy]-2-bromo-5-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389343
dimethyl 3-[3-ethoxy-4-(1-ethoxy-1-oxopropan-2-yl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389442
dimethyl 3-(4-acetyloxy-3-bromo-5-ethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389196
dimethyl 3-(4-bromo-2-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388522
dimethyl 3-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388827
2-[4-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-2-bromophenoxy]propanoic acid
CID 169388804
dimethyl 1-phenyl-3-(4-propan-2-yloxy-3-prop-2-enylphenyl)pyrazole-4,5-dicarboxylate
CID 169388836
dimethyl 3-(4-ethoxy-2-fluorophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388543
dimethyl 3-(3,5-dibromo-2-hydroxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387348

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate (CID 169389041) is dimethyl 3-(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate is CCOc1cc(-c2nn(-c3ccccc3)c(C(=O)OC)c2C(=O)OC)c(Br)cc1OC(C)C.
What is the InChIKey of dimethyl 3-(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is GENUAXJCSRMWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN2O6/c1-6-32-18-12-16(17(25)13-19(18)33-14(2)3)21-20(23(28)30-4)22(24(29)31-5)27(26-21)15-10-8-7-9-11-15/h7-14H,6H2,1-5H3.
What are the key properties of dimethyl 3-(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 517.38 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169389041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).