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

C41H44FN3O5S — CID 18944042

IUPAC(2-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)OCc2ccccc2C(=O)c2ccccc2)c1Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)(C)C)c(F)c1
InChIInChI=1S/C41H44FN3O5S/c1-7-23-45-35(25-28-21-22-32(34(42)24-28)33-19-13-14-20-36(33)51(48,49)44-41(4,5)6)37(38(43-45)27(2)3)40(47)50-26-30-17-11-12-18-31(30)39(46)29-15-9-8-10-16-29/h8-22,24,27,44H,7,23,25-26H2,1-6H3
InChIKeyCKPFSIXCKRAYLH-UHFFFAOYSA-N
MW709.88 g/mol
LogP8.48
Rot. Bonds13

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

(2-benzoylphenyl)methyl 5-[[4-[2-(tert-butylsulfamoyl)phenyl]-3-fluorophenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate (PubChem CID 18944042) has the molecular formula C41H44FN3O5S and a molecular weight of 709.88 g/mol. Its IUPAC name is (2-benzoylphenyl)methyl 5-[[4-[2-(tert-butylsulfamoyl)phenyl]-3-fluorophenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(2-benzoylphenyl)methyl 5-[[4-[2-(tert-butylsulfamoyl)phenyl]-3-fluorophenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate
PubChem CID18944042
Molecular FormulaC41H44FN3O5S
Molecular Weight709.88 g/mol
Exact Mass709.30
IUPAC Name(2-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)OCc2ccccc2C(=O)c2ccccc2)c1Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)(C)C)c(F)c1
InChIInChI=1S/C41H44FN3O5S/c1-7-23-45-35(25-28-21-22-32(34(42)24-28)33-19-13-14-20-36(33)51(48,49)44-41(4,5)6)37(38(43-45)27(2)3)40(47)50-26-30-17-11-12-18-31(30)39(46)29-15-9-8-10-16-29/h8-22,24,27,44H,7,23,25-26H2,1-6H3
InChIKeyCKPFSIXCKRAYLH-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

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Frequently Asked Questions

What is the IUPAC name of (2-benzoylphenyl)methyl 5-[[4-[2-(tert-butylsulfamoyl)phenyl]-3-fluorophenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate?
The IUPAC name of (2-benzoylphenyl)methyl 5-[[4-[2-(tert-butylsulfamoyl)phenyl]-3-fluorophenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate (CID 18944042) is (2-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 (2-benzoylphenyl)methyl 5-[[4-[2-(tert-butylsulfamoyl)phenyl]-3-fluorophenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate?
The canonical SMILES for (2-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)OCc2ccccc2C(=O)c2ccccc2)c1Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)(C)C)c(F)c1.
What is the InChIKey of (2-benzoylphenyl)methyl 5-[[4-[2-(tert-butylsulfamoyl)phenyl]-3-fluorophenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate?
The InChIKey is CKPFSIXCKRAYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44FN3O5S/c1-7-23-45-35(25-28-21-22-32(34(42)24-28)33-19-13-14-20-36(33)51(48,49)44-41(4,5)6)37(38(43-45)27(2)3)40(47)50-26-30-17-11-12-18-31(30)39(46)29-15-9-8-10-16-29/h8-22,24,27,44H,7,23,25-26H2,1-6H3.
What are the key properties of (2-benzoylphenyl)methyl 5-[[4-[2-(tert-butylsulfamoyl)phenyl]-3-fluorophenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate?
(2-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 (2-benzoylphenyl)methyl 5-[[4-[2-(tert-butylsulfamoyl)phenyl]-3-fluorophenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate is sourced from PubChem (CID 18944042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).