dimethyl 3-(3-methoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)-1-phenylpyrazole-4,5-dicarboxylate

C26H26N2O6 — CID 169388748

IUPACdimethyl 3-(3-methoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESC=CCOc1c(CC=C)cc(-c2nn(-c3ccccc3)c(C(=O)OC)c2C(=O)OC)cc1OC
InChIInChI=1S/C26H26N2O6/c1-6-11-17-15-18(16-20(31-3)24(17)34-14-7-2)22-21(25(29)32-4)23(26(30)33-5)28(27-22)19-12-9-8-10-13-19/h6-10,12-13,15-16H,1-2,11,14H2,3-5H3
InChIKeyLTTRDYOHSYPXTR-UHFFFAOYSA-N
MW462.50 g/mol
LogP4.41
Rot. Bonds10

About dimethyl 3-(3-methoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)-1-phenylpyrazole-4,5-dicarboxylate

dimethyl 3-(3-methoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169388748) has the molecular formula C26H26N2O6 and a molecular weight of 462.50 g/mol. Its IUPAC name is dimethyl 3-(3-methoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(3-methoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169388748
Molecular FormulaC26H26N2O6
Molecular Weight462.50 g/mol
Exact Mass462.18
IUPAC Namedimethyl 3-(3-methoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESC=CCOc1c(CC=C)cc(-c2nn(-c3ccccc3)c(C(=O)OC)c2C(=O)OC)cc1OC
InChIInChI=1S/C26H26N2O6/c1-6-11-17-15-18(16-20(31-3)24(17)34-14-7-2)22-21(25(29)32-4)23(26(30)33-5)28(27-22)19-12-9-8-10-13-19/h6-10,12-13,15-16H,1-2,11,14H2,3-5H3
InChIKeyLTTRDYOHSYPXTR-UHFFFAOYSA-N
XLogP4.41
TPSA88.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

dimethyl 3-(2,3-dibromo-5-methoxy-4-prop-2-enoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389355
dimethyl 1-phenyl-3-(4-propan-2-yloxy-3-prop-2-enylphenyl)pyrazole-4,5-dicarboxylate
CID 169388836
2-[4-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 169389365
dimethyl 3-(3,4-dimethoxy-5-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387640
dimethyl 3-[3-[(dimethylamino)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389216
dimethyl 3-[3-methoxy-4-(3-phenylprop-2-enoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389096
dimethyl 3-[3-methoxy-4-(trifluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388920
dimethyl 3-(3,5-dimethyl-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388994
dimethyl 3-(4-methoxy-3-phenylphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389686
dimethyl 3-[4-(2-acetyloxyethoxy)-3-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388819
dimethyl 3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388121
dimethyl 3-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388331

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(3-methoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(3-methoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)-1-phenylpyrazole-4,5-dicarboxylate (CID 169388748) is dimethyl 3-(3-methoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(3-methoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(3-methoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)-1-phenylpyrazole-4,5-dicarboxylate is C=CCOc1c(CC=C)cc(-c2nn(-c3ccccc3)c(C(=O)OC)c2C(=O)OC)cc1OC.
What is the InChIKey of dimethyl 3-(3-methoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is LTTRDYOHSYPXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O6/c1-6-11-17-15-18(16-20(31-3)24(17)34-14-7-2)22-21(25(29)32-4)23(26(30)33-5)28(27-22)19-12-9-8-10-13-19/h6-10,12-13,15-16H,1-2,11,14H2,3-5H3.
What are the key properties of dimethyl 3-(3-methoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-(3-methoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 462.50 g/mol, XLogP of 4.41, 10 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-prop-2-enoxy-5-prop-2-enylphenyl)-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169388748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).