dimethyl 3-[3-fluoro-4-(pentoxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate

C25H27FN2O5 — CID 169387928

IUPACdimethyl 3-[3-fluoro-4-(pentoxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCCCCCOCc1ccc(-c2nn(-c3ccccc3)c(C(=O)OC)c2C(=O)OC)cc1F
InChIInChI=1S/C25H27FN2O5/c1-4-5-9-14-33-16-18-13-12-17(15-20(18)26)22-21(24(29)31-2)23(25(30)32-3)28(27-22)19-10-7-6-8-11-19/h6-8,10-13,15H,4-5,9,14,16H2,1-3H3
InChIKeyFHFBIBPWUXPZGO-UHFFFAOYSA-N
MW454.50 g/mol
LogP4.96
Rot. Bonds10

About dimethyl 3-[3-fluoro-4-(pentoxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate

dimethyl 3-[3-fluoro-4-(pentoxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169387928) has the molecular formula C25H27FN2O5 and a molecular weight of 454.50 g/mol. Its IUPAC name is dimethyl 3-[3-fluoro-4-(pentoxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[3-fluoro-4-(pentoxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169387928
Molecular FormulaC25H27FN2O5
Molecular Weight454.50 g/mol
Exact Mass454.19
IUPAC Namedimethyl 3-[3-fluoro-4-(pentoxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCCCCCOCc1ccc(-c2nn(-c3ccccc3)c(C(=O)OC)c2C(=O)OC)cc1F
InChIInChI=1S/C25H27FN2O5/c1-4-5-9-14-33-16-18-13-12-17(15-20(18)26)22-21(24(29)31-2)23(25(30)32-3)28(27-22)19-10-7-6-8-11-19/h6-8,10-13,15H,4-5,9,14,16H2,1-3H3
InChIKeyFHFBIBPWUXPZGO-UHFFFAOYSA-N
XLogP4.96
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 54.96
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-[2-(hexoxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387866
dimethyl 3-(4-octoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387473
dimethyl 3-(4-hexoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387570
dimethyl 3-(3-fluoro-5-hexoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387953
dimethyl 3-(4-fluoro-3-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387796
dimethyl 3-[4-[(2,4-difluorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387890
dimethyl 3-[3-fluoro-4-[(3-methylpiperidin-1-yl)methyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387952
dimethyl 3-[3-[(4-bromo-2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388002
dimethyl 3-(3-butylsulfanylphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387834
dimethyl 3-[4-(difluoromethoxy)-3-fluorophenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387687
dimethyl 3-(5-chloro-2-pentoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389024
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-fluoro-4-(pentoxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[3-fluoro-4-(pentoxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate (CID 169387928) is dimethyl 3-[3-fluoro-4-(pentoxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[3-fluoro-4-(pentoxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[3-fluoro-4-(pentoxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate is CCCCCOCc1ccc(-c2nn(-c3ccccc3)c(C(=O)OC)c2C(=O)OC)cc1F.
What is the InChIKey of dimethyl 3-[3-fluoro-4-(pentoxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is FHFBIBPWUXPZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O5/c1-4-5-9-14-33-16-18-13-12-17(15-20(18)26)22-21(24(29)31-2)23(25(30)32-3)28(27-22)19-10-7-6-8-11-19/h6-8,10-13,15H,4-5,9,14,16H2,1-3H3.
What are the key properties of dimethyl 3-[3-fluoro-4-(pentoxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-[3-fluoro-4-(pentoxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 454.50 g/mol, XLogP of 4.96, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[3-fluoro-4-(pentoxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169387928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).