dimethyl 3-(4-hexoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate

C25H28N2O5 — CID 169387570

IUPACdimethyl 3-(4-hexoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESCCCCCCOc1ccc(-c2nn(-c3ccccc3)c(C(=O)OC)c2C(=O)OC)cc1
InChIInChI=1S/C25H28N2O5/c1-4-5-6-10-17-32-20-15-13-18(14-16-20)22-21(24(28)30-2)23(25(29)31-3)27(26-22)19-11-8-7-9-12-19/h7-9,11-16H,4-6,10,17H2,1-3H3
InChIKeyMWQOTDNIVXMVPE-UHFFFAOYSA-N
MW436.51 g/mol
LogP5.07
Rot. Bonds10

About dimethyl 3-(4-hexoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate

dimethyl 3-(4-hexoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169387570) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is dimethyl 3-(4-hexoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(4-hexoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169387570
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Namedimethyl 3-(4-hexoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESCCCCCCOc1ccc(-c2nn(-c3ccccc3)c(C(=O)OC)c2C(=O)OC)cc1
InChIInChI=1S/C25H28N2O5/c1-4-5-6-10-17-32-20-15-13-18(14-16-20)22-21(24(28)30-2)23(25(29)31-3)27(26-22)19-11-8-7-9-12-19/h7-9,11-16H,4-6,10,17H2,1-3H3
InChIKeyMWQOTDNIVXMVPE-UHFFFAOYSA-N
XLogP5.07
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.51
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 3-(4-octoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387473
dimethyl 3-(3-fluoro-5-hexoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387953
dimethyl 3-[4-(4-cyanobutoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389234
dimethyl 3-(2-butoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388999
dimethyl 3-(4-acetyloxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387423
dimethyl 3-[3-fluoro-4-(pentoxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387928
dimethyl 3-[2-(hexoxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387866
dimethyl 3-(3,5-dimethyl-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388994
dimethyl 3-(5-chloro-2-pentoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389024
dimethyl 3-(4-fluoro-3-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387796
dimethyl 3-[4-(2-chlorobenzoyl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389057
dimethyl 3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388121

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(4-hexoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(4-hexoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate (CID 169387570) is dimethyl 3-(4-hexoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(4-hexoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(4-hexoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate is CCCCCCOc1ccc(-c2nn(-c3ccccc3)c(C(=O)OC)c2C(=O)OC)cc1.
What is the InChIKey of dimethyl 3-(4-hexoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is MWQOTDNIVXMVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-4-5-6-10-17-32-20-15-13-18(14-16-20)22-21(24(28)30-2)23(25(29)31-3)27(26-22)19-11-8-7-9-12-19/h7-9,11-16H,4-6,10,17H2,1-3H3.
What are the key properties of dimethyl 3-(4-hexoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-(4-hexoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 436.51 g/mol, XLogP of 5.07, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(4-hexoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169387570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).