dimethyl 3-[3-methoxy-4-(3-phenylprop-2-enoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate

C29H26N2O6 — CID 169389096

IUPACdimethyl 3-[3-methoxy-4-(3-phenylprop-2-enoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccc(OCC=Cc3ccccc3)c(OC)c2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C29H26N2O6/c1-34-24-19-21(16-17-23(24)37-18-10-13-20-11-6-4-7-12-20)26-25(28(32)35-2)27(29(33)36-3)31(30-26)22-14-8-5-9-15-22/h4-17,19H,18H2,1-3H3
InChIKeyAAZKYQNWHYQHGT-UHFFFAOYSA-N
MW498.54 g/mol
LogP5.21
Rot. Bonds9

About dimethyl 3-[3-methoxy-4-(3-phenylprop-2-enoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate

dimethyl 3-[3-methoxy-4-(3-phenylprop-2-enoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169389096) has the molecular formula C29H26N2O6 and a molecular weight of 498.54 g/mol. Its IUPAC name is dimethyl 3-[3-methoxy-4-(3-phenylprop-2-enoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[3-methoxy-4-(3-phenylprop-2-enoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169389096
Molecular FormulaC29H26N2O6
Molecular Weight498.54 g/mol
Exact Mass498.18
IUPAC Namedimethyl 3-[3-methoxy-4-(3-phenylprop-2-enoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccc(OCC=Cc3ccccc3)c(OC)c2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C29H26N2O6/c1-34-24-19-21(16-17-23(24)37-18-10-13-20-11-6-4-7-12-20)26-25(28(32)35-2)27(29(33)36-3)31(30-26)22-14-8-5-9-15-22/h4-17,19H,18H2,1-3H3
InChIKeyAAZKYQNWHYQHGT-UHFFFAOYSA-N
XLogP5.21
TPSA88.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.54
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

dimethyl 3-[4-(2-acetyloxyethoxy)-3-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388819
dimethyl 3-[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169390184
dimethyl 3-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389030
dimethyl 3-[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388378
dimethyl 3-(4-methoxy-3-phenylphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389686
dimethyl 3-[3-[(dimethylamino)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389216
dimethyl 3-[4-[2-(4-ethoxyanilino)-2-oxoethoxy]-3-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388941
dimethyl 3-[3-methoxy-4-(phenylcarbamoyloxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388295
dimethyl 3-[3-[(4-fluorophenyl)methoxy]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388460
dimethyl 3-[3-methoxy-4-(trifluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388920
dimethyl 3-[3-[(3-bromophenyl)methoxy]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389027
2-[4-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 169389365

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[3-methoxy-4-(3-phenylprop-2-enoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[3-methoxy-4-(3-phenylprop-2-enoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate (CID 169389096) is dimethyl 3-[3-methoxy-4-(3-phenylprop-2-enoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[3-methoxy-4-(3-phenylprop-2-enoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[3-methoxy-4-(3-phenylprop-2-enoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2ccc(OCC=Cc3ccccc3)c(OC)c2)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-[3-methoxy-4-(3-phenylprop-2-enoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is AAZKYQNWHYQHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O6/c1-34-24-19-21(16-17-23(24)37-18-10-13-20-11-6-4-7-12-20)26-25(28(32)35-2)27(29(33)36-3)31(30-26)22-14-8-5-9-15-22/h4-17,19H,18H2,1-3H3.
What are the key properties of dimethyl 3-[3-methoxy-4-(3-phenylprop-2-enoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-[3-methoxy-4-(3-phenylprop-2-enoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 498.54 g/mol, XLogP of 5.21, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[3-methoxy-4-(3-phenylprop-2-enoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169389096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).