(3-benzoylphenyl)methyl 5-[[4-[2-(tert-butylsulfamoyl)phenyl]-3-fluorophenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate

C41H44FN3O5S — CID 18944032

IUPAC(3-benzoylphenyl)methyl 5-[[4-[2-(tert-butylsulfamoyl)phenyl]-3-fluorophenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate
SMILESCCCn1nc(C(C)C)c(C(=O)OCc2cccc(C(=O)c3ccccc3)c2)c1Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)(C)C)c(F)c1
InChIInChI=1S/C41H44FN3O5S/c1-7-22-45-35(25-28-20-21-32(34(42)24-28)33-18-11-12-19-36(33)51(48,49)44-41(4,5)6)37(38(43-45)27(2)3)40(47)50-26-29-14-13-17-31(23-29)39(46)30-15-9-8-10-16-30/h8-21,23-24,27,44H,7,22,25-26H2,1-6H3
InChIKeyCYDAKOIYMUIHMW-UHFFFAOYSA-N
MW709.88 g/mol
LogP8.48
Rot. Bonds13

About (3-benzoylphenyl)methyl 5-[[4-[2-(tert-butylsulfamoyl)phenyl]-3-fluorophenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate

(3-benzoylphenyl)methyl 5-[[4-[2-(tert-butylsulfamoyl)phenyl]-3-fluorophenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate (PubChem CID 18944032) has the molecular formula C41H44FN3O5S and a molecular weight of 709.88 g/mol. Its IUPAC name is (3-benzoylphenyl)methyl 5-[[4-[2-(tert-butylsulfamoyl)phenyl]-3-fluorophenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(3-benzoylphenyl)methyl 5-[[4-[2-(tert-butylsulfamoyl)phenyl]-3-fluorophenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate
PubChem CID18944032
Molecular FormulaC41H44FN3O5S
Molecular Weight709.88 g/mol
Exact Mass709.30
IUPAC Name(3-benzoylphenyl)methyl 5-[[4-[2-(tert-butylsulfamoyl)phenyl]-3-fluorophenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate
SMILESCCCn1nc(C(C)C)c(C(=O)OCc2cccc(C(=O)c3ccccc3)c2)c1Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)(C)C)c(F)c1
InChIInChI=1S/C41H44FN3O5S/c1-7-22-45-35(25-28-20-21-32(34(42)24-28)33-18-11-12-19-36(33)51(48,49)44-41(4,5)6)37(38(43-45)27(2)3)40(47)50-26-29-14-13-17-31(23-29)39(46)30-15-9-8-10-16-30/h8-21,23-24,27,44H,7,22,25-26H2,1-6H3
InChIKeyCYDAKOIYMUIHMW-UHFFFAOYSA-N
XLogP8.48
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.88
LogP ≤ 58.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3-benzoylphenyl)methyl 5-[[4-[2-(tert-butylsulfamoyl)phenyl]-3-fluorophenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-benzoylphenyl)methyl 5-[[4-[2-(tert-butylsulfamoyl)phenyl]-3-fluorophenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate?
The IUPAC name of (3-benzoylphenyl)methyl 5-[[4-[2-(tert-butylsulfamoyl)phenyl]-3-fluorophenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate (CID 18944032) is (3-benzoylphenyl)methyl 5-[[4-[2-(tert-butylsulfamoyl)phenyl]-3-fluorophenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate.
What is the SMILES notation for (3-benzoylphenyl)methyl 5-[[4-[2-(tert-butylsulfamoyl)phenyl]-3-fluorophenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate?
The canonical SMILES for (3-benzoylphenyl)methyl 5-[[4-[2-(tert-butylsulfamoyl)phenyl]-3-fluorophenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate is CCCn1nc(C(C)C)c(C(=O)OCc2cccc(C(=O)c3ccccc3)c2)c1Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)(C)C)c(F)c1.
What is the InChIKey of (3-benzoylphenyl)methyl 5-[[4-[2-(tert-butylsulfamoyl)phenyl]-3-fluorophenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate?
The InChIKey is CYDAKOIYMUIHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44FN3O5S/c1-7-22-45-35(25-28-20-21-32(34(42)24-28)33-18-11-12-19-36(33)51(48,49)44-41(4,5)6)37(38(43-45)27(2)3)40(47)50-26-29-14-13-17-31(23-29)39(46)30-15-9-8-10-16-30/h8-21,23-24,27,44H,7,22,25-26H2,1-6H3.
What are the key properties of (3-benzoylphenyl)methyl 5-[[4-[2-(tert-butylsulfamoyl)phenyl]-3-fluorophenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate?
(3-benzoylphenyl)methyl 5-[[4-[2-(tert-butylsulfamoyl)phenyl]-3-fluorophenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate has a molecular weight of 709.88 g/mol, XLogP of 8.48, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzoylphenyl)methyl 5-[[4-[2-(tert-butylsulfamoyl)phenyl]-3-fluorophenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate is sourced from PubChem (CID 18944032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).