methyl 5-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-1-butyl-3-methylpyrazole-4-carboxylate

C30H31N3O5S — CID 10602638

IUPACmethyl 5-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-1-butyl-3-methylpyrazole-4-carboxylate
SMILESCCCCn1nc(C)c(C(=O)OC)c1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C30H31N3O5S/c1-4-5-19-33-26(28(21(2)31-33)30(35)38-3)20-22-15-17-23(18-16-22)25-13-9-10-14-27(25)39(36,37)32-29(34)24-11-7-6-8-12-24/h6-18H,4-5,19-20H2,1-3H3,(H,32,34)
InChIKeyAIPYSMQBQLZDFN-UHFFFAOYSA-N
MW545.66 g/mol
LogP5.15
Rot. Bonds10

About methyl 5-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-1-butyl-3-methylpyrazole-4-carboxylate

methyl 5-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-1-butyl-3-methylpyrazole-4-carboxylate (PubChem CID 10602638) has the molecular formula C30H31N3O5S and a molecular weight of 545.66 g/mol. Its IUPAC name is methyl 5-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-1-butyl-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-1-butyl-3-methylpyrazole-4-carboxylate
PubChem CID10602638
Molecular FormulaC30H31N3O5S
Molecular Weight545.66 g/mol
Exact Mass545.20
IUPAC Namemethyl 5-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-1-butyl-3-methylpyrazole-4-carboxylate
SMILESCCCCn1nc(C)c(C(=O)OC)c1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C30H31N3O5S/c1-4-5-19-33-26(28(21(2)31-33)30(35)38-3)20-22-15-17-23(18-16-22)25-13-9-10-14-27(25)39(36,37)32-29(34)24-11-7-6-8-12-24/h6-18H,4-5,19-20H2,1-3H3,(H,32,34)
InChIKeyAIPYSMQBQLZDFN-UHFFFAOYSA-N
XLogP5.15
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.66
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-3-cyclopropyl-1-ethylpyrazole-4-carboxylate
CID 18944047
5-[4-[2-(benzoylsulfamoyl)phenyl]-2-ethylphenyl]-3-methyl-1-propylpyrazole-4-carboxylic acid
CID 67664209
N-[2-[4-[(2-butyl-5,6-dimethylimidazo[1,2-b][1,2,4]triazol-3-yl)methyl]phenyl]phenyl]sulfonylbenzamide
CID 19779413
5-[4-[2-(benzoylsulfamoyl)phenyl]-2-cyclopropylphenyl]-3-methyl-1-propylpyrazole-4-carboxylic acid
CID 67662946
methyl 1-butyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylate
CID 10622529
5-[4-[2-(benzoylsulfamoyl)phenyl]-2-cyclopropylphenyl]-3-methyl-1-propylpyrazole-4-carboxamide
CID 67662896
1-butyl-3-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid
CID 10623164
methyl 5-[(4-bromophenyl)methyl]-1-butyl-3-ethylpyrazole-4-carboxylate
CID 10499920
3-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-5-cyclopropyl-2-ethyl-1,5-dihydropyrazole-4-carboxamide
CID 67761751
methyl (2S)-3-[4-[2-(benzoylsulfamoyl)phenyl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate
CID 54236278
methyl 3-[[4-[2-(benzylsulfamoyl)phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate
CID 86745955
1-butyl-3-propan-2-yl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxamide
CID 10575246

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-1-butyl-3-methylpyrazole-4-carboxylate?
The IUPAC name of methyl 5-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-1-butyl-3-methylpyrazole-4-carboxylate (CID 10602638) is methyl 5-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-1-butyl-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-1-butyl-3-methylpyrazole-4-carboxylate?
The canonical SMILES for methyl 5-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-1-butyl-3-methylpyrazole-4-carboxylate is CCCCn1nc(C)c(C(=O)OC)c1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1.
What is the InChIKey of methyl 5-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-1-butyl-3-methylpyrazole-4-carboxylate?
The InChIKey is AIPYSMQBQLZDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O5S/c1-4-5-19-33-26(28(21(2)31-33)30(35)38-3)20-22-15-17-23(18-16-22)25-13-9-10-14-27(25)39(36,37)32-29(34)24-11-7-6-8-12-24/h6-18H,4-5,19-20H2,1-3H3,(H,32,34).
What are the key properties of methyl 5-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-1-butyl-3-methylpyrazole-4-carboxylate?
methyl 5-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-1-butyl-3-methylpyrazole-4-carboxylate has a molecular weight of 545.66 g/mol, XLogP of 5.15, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-1-butyl-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 10602638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).