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

C23H24N2O4S — CID 169387834

IUPACdimethyl 3-(3-butylsulfanylphenyl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESCCCCSc1cccc(-c2nn(-c3ccccc3)c(C(=O)OC)c2C(=O)OC)c1
InChIInChI=1S/C23H24N2O4S/c1-4-5-14-30-18-13-9-10-16(15-18)20-19(22(26)28-2)21(23(27)29-3)25(24-20)17-11-7-6-8-12-17/h6-13,15H,4-5,14H2,1-3H3
InChIKeySQCZSGTYQNATRF-UHFFFAOYSA-N
MW424.52 g/mol
LogP5.00
Rot. Bonds8

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

dimethyl 3-(3-butylsulfanylphenyl)-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169387834) has the molecular formula C23H24N2O4S and a molecular weight of 424.52 g/mol. Its IUPAC name is dimethyl 3-(3-butylsulfanylphenyl)-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(3-butylsulfanylphenyl)-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169387834
Molecular FormulaC23H24N2O4S
Molecular Weight424.52 g/mol
Exact Mass424.15
IUPAC Namedimethyl 3-(3-butylsulfanylphenyl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESCCCCSc1cccc(-c2nn(-c3ccccc3)c(C(=O)OC)c2C(=O)OC)c1
InChIInChI=1S/C23H24N2O4S/c1-4-5-14-30-18-13-9-10-16(15-18)20-19(22(26)28-2)21(23(27)29-3)25(24-20)17-11-7-6-8-12-17/h6-13,15H,4-5,14H2,1-3H3
InChIKeySQCZSGTYQNATRF-UHFFFAOYSA-N
XLogP5.00
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.52
LogP ≤ 55.00
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 1-phenyl-3-(3-propylsulfanylphenyl)pyrazole-4,5-dicarboxylate
CID 169387840
dimethyl 1-phenyl-3-(3-pyrrol-1-ylphenyl)pyrazole-4,5-dicarboxylate
CID 169389848
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-chloro-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388707
dimethyl 3-(3,5-dimethyl-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388994
dimethyl 3-(3-cyanophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387271
dimethyl 3-(4-methoxy-3-phenylphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389686
dimethyl 3-(3-fluoro-5-hexoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387953
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-(2-butoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388999

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(3-butylsulfanylphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(3-butylsulfanylphenyl)-1-phenylpyrazole-4,5-dicarboxylate (CID 169387834) is dimethyl 3-(3-butylsulfanylphenyl)-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(3-butylsulfanylphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(3-butylsulfanylphenyl)-1-phenylpyrazole-4,5-dicarboxylate is CCCCSc1cccc(-c2nn(-c3ccccc3)c(C(=O)OC)c2C(=O)OC)c1.
What is the InChIKey of dimethyl 3-(3-butylsulfanylphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is SQCZSGTYQNATRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4S/c1-4-5-14-30-18-13-9-10-16(15-18)20-19(22(26)28-2)21(23(27)29-3)25(24-20)17-11-7-6-8-12-17/h6-13,15H,4-5,14H2,1-3H3.
What are the key properties of dimethyl 3-(3-butylsulfanylphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-(3-butylsulfanylphenyl)-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 424.52 g/mol, XLogP of 5.00, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(3-butylsulfanylphenyl)-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169387834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).