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

C42H44FN3O7S — CID 18944020

IUPAC(2-benzoylphenyl)methyl 5-[[3-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]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)OC(C)(C)C)c(F)c1
InChIInChI=1S/C42H44FN3O7S/c1-7-23-46-35(25-28-21-22-32(34(43)24-28)33-19-13-14-20-36(33)54(50,51)45-41(49)53-42(4,5)6)37(38(44-46)27(2)3)40(48)52-26-30-17-11-12-18-31(30)39(47)29-15-9-8-10-16-29/h8-22,24,27H,7,23,25-26H2,1-6H3,(H,45,49)
InChIKeyGTGMVQCGYSGLOK-UHFFFAOYSA-N
MW753.89 g/mol
LogP8.61
Rot. Bonds13

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

(2-benzoylphenyl)methyl 5-[[3-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]phenyl]phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate (PubChem CID 18944020) 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-methylpropan-2-yl)oxycarbonylsulfamoyl]phenyl]phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(2-benzoylphenyl)methyl 5-[[3-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]phenyl]phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate
PubChem CID18944020
Molecular FormulaC42H44FN3O7S
Molecular Weight753.89 g/mol
Exact Mass753.29
IUPAC Name(2-benzoylphenyl)methyl 5-[[3-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]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)OC(C)(C)C)c(F)c1
InChIInChI=1S/C42H44FN3O7S/c1-7-23-46-35(25-28-21-22-32(34(43)24-28)33-19-13-14-20-36(33)54(50,51)45-41(49)53-42(4,5)6)37(38(44-46)27(2)3)40(48)52-26-30-17-11-12-18-31(30)39(47)29-15-9-8-10-16-29/h8-22,24,27H,7,23,25-26H2,1-6H3,(H,45,49)
InChIKeyGTGMVQCGYSGLOK-UHFFFAOYSA-N
XLogP8.61
TPSA133.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.89
LogP ≤ 58.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2-benzoylphenyl)methyl 5-[[3-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]phenyl]phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate with MolForge

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Related Compounds

3-Cyclopropyl-5-[[2'-(phenylcarbonylaminosulfonyl)-1,1'-biphenyl-4-yl]methyl]-1-propyl-1H-pyrazole-4-carboxylic acid
CID 10530556
1-Butyl-3-methyl-5-[[4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid
CID 10649817
5-[[4-[2-(Benzoylsulfamoyl)phenyl]phenyl]methyl]-1-butyl-3-methylpyrazole-4-carboxylic acid
CID 10697537
1-Butyl-3-methyl-5-[[2'-(tert-butoxycarbonylaminosulfonyl)-1,1'-biphenyl-4-yl]methyl]-1H-pyrazole-4-carboxylic acid
CID 11800280
(3-Benzoylphenyl)methyl 5-[[3-fluoro-4-(2-sulfamoylphenyl)phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate
CID 18944004
Ethyl 5-[[3-fluoro-4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate
CID 18944009
(3-Benzoylphenyl)methyl 5-[[3-fluoro-4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate
CID 18944012
Ethyl 5-[[4-[2-(tert-butylsulfamoyl)phenyl]-3-fluorophenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate
CID 18944018
(3-Benzoylphenyl)methyl 5-[[4-[2-(tert-butylsulfamoyl)phenyl]-3-fluorophenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate
CID 18944032
5-[[3-Fluoro-4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylic acid
CID 18944033
(2-Benzoylphenyl)methyl 5-[[3-fluoro-4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate
CID 18944035
(2-Benzoylphenyl)methyl 5-[[4-[2-(tert-butylsulfamoyl)phenyl]-3-fluorophenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate
CID 18944042

Frequently Asked Questions

What is the IUPAC name of (2-benzoylphenyl)methyl 5-[[3-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]phenyl]phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate?
The IUPAC name of (2-benzoylphenyl)methyl 5-[[3-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]phenyl]phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate (CID 18944020) is (2-benzoylphenyl)methyl 5-[[3-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]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-methylpropan-2-yl)oxycarbonylsulfamoyl]phenyl]phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate?
The canonical SMILES for (2-benzoylphenyl)methyl 5-[[3-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]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)OC(C)(C)C)c(F)c1.
What is the InChIKey of (2-benzoylphenyl)methyl 5-[[3-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]phenyl]phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate?
The InChIKey is GTGMVQCGYSGLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44FN3O7S/c1-7-23-46-35(25-28-21-22-32(34(43)24-28)33-19-13-14-20-36(33)54(50,51)45-41(49)53-42(4,5)6)37(38(44-46)27(2)3)40(48)52-26-30-17-11-12-18-31(30)39(47)29-15-9-8-10-16-29/h8-22,24,27H,7,23,25-26H2,1-6H3,(H,45,49).
What are the key properties of (2-benzoylphenyl)methyl 5-[[3-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]phenyl]phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate?
(2-benzoylphenyl)methyl 5-[[3-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]phenyl]phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate has a molecular weight of 753.89 g/mol, XLogP of 8.61, 13 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-methylpropan-2-yl)oxycarbonylsulfamoyl]phenyl]phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate is sourced from PubChem (CID 18944020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).