dimethyl 3-[2-(2,5-dimethoxyphenyl)sulfanyl-6-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate

C28H26N2O7S — CID 169390190

IUPACdimethyl 3-[2-(2,5-dimethoxyphenyl)sulfanyl-6-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2c(OC)cccc2Sc2cc(OC)ccc2OC)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C28H26N2O7S/c1-33-18-14-15-19(34-2)22(16-18)38-21-13-9-12-20(35-3)23(21)25-24(27(31)36-4)26(28(32)37-5)30(29-25)17-10-7-6-8-11-17/h6-16H,1-5H3
InChIKeyINFBOSLOQUDFAW-UHFFFAOYSA-N
MW534.59 g/mol
LogP5.29
Rot. Bonds9

About dimethyl 3-[2-(2,5-dimethoxyphenyl)sulfanyl-6-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate

dimethyl 3-[2-(2,5-dimethoxyphenyl)sulfanyl-6-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169390190) has the molecular formula C28H26N2O7S and a molecular weight of 534.59 g/mol. Its IUPAC name is dimethyl 3-[2-(2,5-dimethoxyphenyl)sulfanyl-6-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[2-(2,5-dimethoxyphenyl)sulfanyl-6-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169390190
Molecular FormulaC28H26N2O7S
Molecular Weight534.59 g/mol
Exact Mass534.15
IUPAC Namedimethyl 3-[2-(2,5-dimethoxyphenyl)sulfanyl-6-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2c(OC)cccc2Sc2cc(OC)ccc2OC)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C28H26N2O7S/c1-33-18-14-15-19(34-2)22(16-18)38-21-13-9-12-20(35-3)23(21)25-24(27(31)36-4)26(28(32)37-5)30(29-25)17-10-7-6-8-11-17/h6-16H,1-5H3
InChIKeyINFBOSLOQUDFAW-UHFFFAOYSA-N
XLogP5.29
TPSA98.11 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.59
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

dimethyl 3-(2,7-dimethoxynaphthalen-1-yl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388753
dimethyl 3-(2-fluoro-4,6-dimethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389800
2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-5-methoxybenzoic acid
CID 169388247
dimethyl 3-[2-(2,5-dimethoxyphenyl)sulfinylphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169390193
dimethyl 3-(3-bromo-2-chloro-6-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169390143
dimethyl 1-phenyl-3-(2,3,4-trifluoro-6-methoxyphenyl)pyrazole-4,5-dicarboxylate
CID 169390229
dimethyl 3-(2,4-dichloro-6-methoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389493
dimethyl 3-anthracen-9-yl-1-phenylpyrazole-4,5-dicarboxylate
CID 169387301
dimethyl 1-phenyl-3-(2,3,5,6-tetramethylphenyl)pyrazole-4,5-dicarboxylate
CID 169388515
dimethyl 3-(4-methoxy-3-phenylphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389686
dimethyl 3-[2-bromo-6-(difluoromethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389600
dimethyl 3-[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169390184

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[2-(2,5-dimethoxyphenyl)sulfanyl-6-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[2-(2,5-dimethoxyphenyl)sulfanyl-6-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate (CID 169390190) is dimethyl 3-[2-(2,5-dimethoxyphenyl)sulfanyl-6-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[2-(2,5-dimethoxyphenyl)sulfanyl-6-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[2-(2,5-dimethoxyphenyl)sulfanyl-6-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2c(OC)cccc2Sc2cc(OC)ccc2OC)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-[2-(2,5-dimethoxyphenyl)sulfanyl-6-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is INFBOSLOQUDFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O7S/c1-33-18-14-15-19(34-2)22(16-18)38-21-13-9-12-20(35-3)23(21)25-24(27(31)36-4)26(28(32)37-5)30(29-25)17-10-7-6-8-11-17/h6-16H,1-5H3.
What are the key properties of dimethyl 3-[2-(2,5-dimethoxyphenyl)sulfanyl-6-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-[2-(2,5-dimethoxyphenyl)sulfanyl-6-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 534.59 g/mol, XLogP of 5.29, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[2-(2,5-dimethoxyphenyl)sulfanyl-6-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169390190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).