(2-benzoylphenyl)methyl 5-[[3-fluoro-4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate

C42H44FN3O7S — CID 18944035

IUPAC(2-benzoylphenyl)methyl 5-[[3-fluoro-4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate
SMILESCCCn1nc(C(C)C)c(C(=O)OCc2ccccc2C(=O)c2ccccc2)c1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCC(C)C)c(F)c1
InChIInChI=1S/C42H44FN3O7S/c1-6-22-46-36(24-29-20-21-33(35(43)23-29)34-18-12-13-19-37(34)54(50,51)45-42(49)53-25-27(2)3)38(39(44-46)28(4)5)41(48)52-26-31-16-10-11-17-32(31)40(47)30-14-8-7-9-15-30/h7-21,23,27-28H,6,22,24-26H2,1-5H3,(H,45,49)
InChIKeyMWPSLIXHUJWFMM-UHFFFAOYSA-N
MW753.89 g/mol
LogP8.47
Rot. Bonds15

About (2-benzoylphenyl)methyl 5-[[3-fluoro-4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate

(2-benzoylphenyl)methyl 5-[[3-fluoro-4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate (PubChem CID 18944035) has the molecular formula C42H44FN3O7S and a molecular weight of 753.89 g/mol. Its IUPAC name is (2-benzoylphenyl)methyl 5-[[3-fluoro-4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(2-benzoylphenyl)methyl 5-[[3-fluoro-4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate
PubChem CID18944035
Molecular FormulaC42H44FN3O7S
Molecular Weight753.89 g/mol
Exact Mass753.29
IUPAC Name(2-benzoylphenyl)methyl 5-[[3-fluoro-4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate
SMILESCCCn1nc(C(C)C)c(C(=O)OCc2ccccc2C(=O)c2ccccc2)c1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCC(C)C)c(F)c1
InChIInChI=1S/C42H44FN3O7S/c1-6-22-46-36(24-29-20-21-33(35(43)23-29)34-18-12-13-19-37(34)54(50,51)45-42(49)53-25-27(2)3)38(39(44-46)28(4)5)41(48)52-26-31-16-10-11-17-32(31)40(47)30-14-8-7-9-15-30/h7-21,23,27-28H,6,22,24-26H2,1-5H3,(H,45,49)
InChIKeyMWPSLIXHUJWFMM-UHFFFAOYSA-N
XLogP8.47
TPSA133.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.89
LogP ≤ 58.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2-benzoylphenyl)methyl 5-[[3-fluoro-4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]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 (2-benzoylphenyl)methyl 5-[[3-fluoro-4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate?
The IUPAC name of (2-benzoylphenyl)methyl 5-[[3-fluoro-4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate (CID 18944035) is (2-benzoylphenyl)methyl 5-[[3-fluoro-4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate.
What is the SMILES notation for (2-benzoylphenyl)methyl 5-[[3-fluoro-4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate?
The canonical SMILES for (2-benzoylphenyl)methyl 5-[[3-fluoro-4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]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(=O)OCC(C)C)c(F)c1.
What is the InChIKey of (2-benzoylphenyl)methyl 5-[[3-fluoro-4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate?
The InChIKey is MWPSLIXHUJWFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44FN3O7S/c1-6-22-46-36(24-29-20-21-33(35(43)23-29)34-18-12-13-19-37(34)54(50,51)45-42(49)53-25-27(2)3)38(39(44-46)28(4)5)41(48)52-26-31-16-10-11-17-32(31)40(47)30-14-8-7-9-15-30/h7-21,23,27-28H,6,22,24-26H2,1-5H3,(H,45,49).
What are the key properties of (2-benzoylphenyl)methyl 5-[[3-fluoro-4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate?
(2-benzoylphenyl)methyl 5-[[3-fluoro-4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate has a molecular weight of 753.89 g/mol, XLogP of 8.47, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzoylphenyl)methyl 5-[[3-fluoro-4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate is sourced from PubChem (CID 18944035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).