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

C25H27FN2O5 — CID 169387953

IUPACdimethyl 3-(3-fluoro-5-hexoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESCCCCCCOc1cc(F)cc(-c2nn(-c3ccccc3)c(C(=O)OC)c2C(=O)OC)c1
InChIInChI=1S/C25H27FN2O5/c1-4-5-6-10-13-33-20-15-17(14-18(26)16-20)22-21(24(29)31-2)23(25(30)32-3)28(27-22)19-11-8-7-9-12-19/h7-9,11-12,14-16H,4-6,10,13H2,1-3H3
InChIKeyYPUWYRPITGXZAC-UHFFFAOYSA-N
MW454.50 g/mol
LogP5.21
Rot. Bonds10

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

dimethyl 3-(3-fluoro-5-hexoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169387953) has the molecular formula C25H27FN2O5 and a molecular weight of 454.50 g/mol. Its IUPAC name is dimethyl 3-(3-fluoro-5-hexoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(3-fluoro-5-hexoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169387953
Molecular FormulaC25H27FN2O5
Molecular Weight454.50 g/mol
Exact Mass454.19
IUPAC Namedimethyl 3-(3-fluoro-5-hexoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESCCCCCCOc1cc(F)cc(-c2nn(-c3ccccc3)c(C(=O)OC)c2C(=O)OC)c1
InChIInChI=1S/C25H27FN2O5/c1-4-5-6-10-13-33-20-15-17(14-18(26)16-20)22-21(24(29)31-2)23(25(30)32-3)28(27-22)19-11-8-7-9-12-19/h7-9,11-12,14-16H,4-6,10,13H2,1-3H3
InChIKeyYPUWYRPITGXZAC-UHFFFAOYSA-N
XLogP5.21
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.50
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze dimethyl 3-(3-fluoro-5-hexoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-(trifluoromethoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388597
dimethyl 3-[3-fluoro-4-(pentoxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387928
dimethyl 3-(4-fluoro-3-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387796
dimethyl 3-(3,5-dimethyl-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388994
dimethyl 3-[4-[(3-fluorophenoxy)methyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387913
dimethyl 3-(5-chloro-2-pentoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389024
dimethyl 3-[4-(4-cyanobutoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389234
dimethyl 3-[2-(hexoxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387866
dimethyl 3-(3-butylsulfanylphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387834
dimethyl 3-(2-butoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388999

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(3-fluoro-5-hexoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(3-fluoro-5-hexoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate (CID 169387953) is dimethyl 3-(3-fluoro-5-hexoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(3-fluoro-5-hexoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(3-fluoro-5-hexoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate is CCCCCCOc1cc(F)cc(-c2nn(-c3ccccc3)c(C(=O)OC)c2C(=O)OC)c1.
What is the InChIKey of dimethyl 3-(3-fluoro-5-hexoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is YPUWYRPITGXZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O5/c1-4-5-6-10-13-33-20-15-17(14-18(26)16-20)22-21(24(29)31-2)23(25(30)32-3)28(27-22)19-11-8-7-9-12-19/h7-9,11-12,14-16H,4-6,10,13H2,1-3H3.
What are the key properties of dimethyl 3-(3-fluoro-5-hexoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-(3-fluoro-5-hexoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 454.50 g/mol, XLogP of 5.21, 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-5-hexoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169387953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).