dimethyl 3-[3-ethoxy-4-(4-methylbenzoyl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate

C29H26N2O7 — CID 169389075

IUPACdimethyl 3-[3-ethoxy-4-(4-methylbenzoyl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCCOc1cc(-c2nn(-c3ccccc3)c(C(=O)OC)c2C(=O)OC)ccc1OC(=O)c1ccc(C)cc1
InChIInChI=1S/C29H26N2O7/c1-5-37-23-17-20(15-16-22(23)38-27(32)19-13-11-18(2)12-14-19)25-24(28(33)35-3)26(29(34)36-4)31(30-25)21-9-7-6-8-10-21/h6-17H,5H2,1-4H3
InChIKeyKPCLXWKEMLCMBI-UHFFFAOYSA-N
MW514.53 g/mol
LogP5.04
Rot. Bonds8

About dimethyl 3-[3-ethoxy-4-(4-methylbenzoyl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate

dimethyl 3-[3-ethoxy-4-(4-methylbenzoyl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169389075) has the molecular formula C29H26N2O7 and a molecular weight of 514.53 g/mol. Its IUPAC name is dimethyl 3-[3-ethoxy-4-(4-methylbenzoyl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[3-ethoxy-4-(4-methylbenzoyl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169389075
Molecular FormulaC29H26N2O7
Molecular Weight514.53 g/mol
Exact Mass514.17
IUPAC Namedimethyl 3-[3-ethoxy-4-(4-methylbenzoyl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCCOc1cc(-c2nn(-c3ccccc3)c(C(=O)OC)c2C(=O)OC)ccc1OC(=O)c1ccc(C)cc1
InChIInChI=1S/C29H26N2O7/c1-5-37-23-17-20(15-16-22(23)38-27(32)19-13-11-18(2)12-14-19)25-24(28(33)35-3)26(29(34)36-4)31(30-25)21-9-7-6-8-10-21/h6-17H,5H2,1-4H3
InChIKeyKPCLXWKEMLCMBI-UHFFFAOYSA-N
XLogP5.04
TPSA105.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.53
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 3-[3-ethoxy-4-(4-methoxybenzoyl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389076
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-[3-[(4-fluorophenyl)methoxy]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388460
dimethyl 3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388707
dimethyl 3-[3-methoxy-4-(phenylcarbamoyloxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388295
dimethyl 3-(4-fluoro-3-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387796
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-methoxy-3-phenylphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389686
dimethyl 3-[4-[2-(4-ethoxyanilino)-2-oxoethoxy]-3-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388941
dimethyl 3-[4-(2-acetyloxyethoxy)-3-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388819

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[3-ethoxy-4-(4-methylbenzoyl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[3-ethoxy-4-(4-methylbenzoyl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate (CID 169389075) is dimethyl 3-[3-ethoxy-4-(4-methylbenzoyl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[3-ethoxy-4-(4-methylbenzoyl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[3-ethoxy-4-(4-methylbenzoyl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate is CCOc1cc(-c2nn(-c3ccccc3)c(C(=O)OC)c2C(=O)OC)ccc1OC(=O)c1ccc(C)cc1.
What is the InChIKey of dimethyl 3-[3-ethoxy-4-(4-methylbenzoyl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is KPCLXWKEMLCMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O7/c1-5-37-23-17-20(15-16-22(23)38-27(32)19-13-11-18(2)12-14-19)25-24(28(33)35-3)26(29(34)36-4)31(30-25)21-9-7-6-8-10-21/h6-17H,5H2,1-4H3.
What are the key properties of dimethyl 3-[3-ethoxy-4-(4-methylbenzoyl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-[3-ethoxy-4-(4-methylbenzoyl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 514.53 g/mol, XLogP of 5.04, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[3-ethoxy-4-(4-methylbenzoyl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169389075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).