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

C42H44FN3O7S — CID 18944012

IUPAC(3-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)OCc2cccc(C(=O)c3ccccc3)c2)c1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCC(C)C)c(F)c1
InChIInChI=1S/C42H44FN3O7S/c1-6-21-46-36(24-29-19-20-33(35(43)23-29)34-17-10-11-18-37(34)54(50,51)45-42(49)53-25-27(2)3)38(39(44-46)28(4)5)41(48)52-26-30-13-12-16-32(22-30)40(47)31-14-8-7-9-15-31/h7-20,22-23,27-28H,6,21,24-26H2,1-5H3,(H,45,49)
InChIKeyYUENPNAACVQUKY-UHFFFAOYSA-N
MW753.89 g/mol
LogP8.47
Rot. Bonds15

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

(3-benzoylphenyl)methyl 5-[[3-fluoro-4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate (PubChem CID 18944012) has the molecular formula C42H44FN3O7S and a molecular weight of 753.89 g/mol. Its IUPAC name is (3-benzoylphenyl)methyl 5-[[3-fluoro-4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(3-benzoylphenyl)methyl 5-[[3-fluoro-4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate
PubChem CID18944012
Molecular FormulaC42H44FN3O7S
Molecular Weight753.89 g/mol
Exact Mass753.29
IUPAC Name(3-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)OCc2cccc(C(=O)c3ccccc3)c2)c1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCC(C)C)c(F)c1
InChIInChI=1S/C42H44FN3O7S/c1-6-21-46-36(24-29-19-20-33(35(43)23-29)34-17-10-11-18-37(34)54(50,51)45-42(49)53-25-27(2)3)38(39(44-46)28(4)5)41(48)52-26-30-13-12-16-32(22-30)40(47)31-14-8-7-9-15-31/h7-20,22-23,27-28H,6,21,24-26H2,1-5H3,(H,45,49)
InChIKeyYUENPNAACVQUKY-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

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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
Ethyl 5-[[4-[2-(tert-butylsulfamoyl)phenyl]-3-fluorophenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate
CID 18944018
(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
(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 (3-benzoylphenyl)methyl 5-[[3-fluoro-4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate?
The IUPAC name of (3-benzoylphenyl)methyl 5-[[3-fluoro-4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate (CID 18944012) is (3-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 (3-benzoylphenyl)methyl 5-[[3-fluoro-4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate?
The canonical SMILES for (3-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)OCc2cccc(C(=O)c3ccccc3)c2)c1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCC(C)C)c(F)c1.
What is the InChIKey of (3-benzoylphenyl)methyl 5-[[3-fluoro-4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate?
The InChIKey is YUENPNAACVQUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44FN3O7S/c1-6-21-46-36(24-29-19-20-33(35(43)23-29)34-17-10-11-18-37(34)54(50,51)45-42(49)53-25-27(2)3)38(39(44-46)28(4)5)41(48)52-26-30-13-12-16-32(22-30)40(47)31-14-8-7-9-15-31/h7-20,22-23,27-28H,6,21,24-26H2,1-5H3,(H,45,49).
What are the key properties of (3-benzoylphenyl)methyl 5-[[3-fluoro-4-[2-(2-methylpropoxycarbonylsulfamoyl)phenyl]phenyl]methyl]-3-propan-2-yl-1-propylpyrazole-4-carboxylate?
(3-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 (3-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 18944012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).