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

C24H23N3O5 — CID 169389234

IUPACdimethyl 3-[4-(4-cyanobutoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccc(OCCCCC#N)cc2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C24H23N3O5/c1-30-23(28)20-21(17-11-13-19(14-12-17)32-16-8-4-7-15-25)26-27(22(20)24(29)31-2)18-9-5-3-6-10-18/h3,5-6,9-14H,4,7-8,16H2,1-2H3
InChIKeyJENYIHSEFLBDRN-UHFFFAOYSA-N
MW433.46 g/mol
LogP4.19
Rot. Bonds9

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

dimethyl 3-[4-(4-cyanobutoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169389234) has the molecular formula C24H23N3O5 and a molecular weight of 433.46 g/mol. Its IUPAC name is dimethyl 3-[4-(4-cyanobutoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[4-(4-cyanobutoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169389234
Molecular FormulaC24H23N3O5
Molecular Weight433.46 g/mol
Exact Mass433.16
IUPAC Namedimethyl 3-[4-(4-cyanobutoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccc(OCCCCC#N)cc2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C24H23N3O5/c1-30-23(28)20-21(17-11-13-19(14-12-17)32-16-8-4-7-15-25)26-27(22(20)24(29)31-2)18-9-5-3-6-10-18/h3,5-6,9-14H,4,7-8,16H2,1-2H3
InChIKeyJENYIHSEFLBDRN-UHFFFAOYSA-N
XLogP4.19
TPSA103.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dimethyl 3-[4-(4-cyanobutoxy)phenyl]-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-[4-[(2-methylphenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387768
dimethyl 3-(4-acetyloxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387423
dimethyl 3-[4-(4-cyano-N-methylanilino)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389589
dimethyl 3-[4-(difluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169390044
dimethyl 3-(3-cyanophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387271
dimethyl 3-(3-fluoro-5-hexoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387953
dimethyl 3-[4-(2-hydroxyphenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388581
dimethyl 3-[4-[(2,4-difluorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387890
dimethyl 3-[4-[ethyl(methyl)amino]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388728
dimethyl 3-[3-(4-cyanophenoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387547

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[4-(4-cyanobutoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[4-(4-cyanobutoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate (CID 169389234) is dimethyl 3-[4-(4-cyanobutoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[4-(4-cyanobutoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[4-(4-cyanobutoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2ccc(OCCCCC#N)cc2)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-[4-(4-cyanobutoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is JENYIHSEFLBDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O5/c1-30-23(28)20-21(17-11-13-19(14-12-17)32-16-8-4-7-15-25)26-27(22(20)24(29)31-2)18-9-5-3-6-10-18/h3,5-6,9-14H,4,7-8,16H2,1-2H3.
What are the key properties of dimethyl 3-[4-(4-cyanobutoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-[4-(4-cyanobutoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 433.46 g/mol, XLogP of 4.19, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[4-(4-cyanobutoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169389234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).