ethyl 5-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-3-cyclopropyl-1-ethylpyrazole-4-carboxylate

C31H31N3O5S — CID 18944047

IUPACethyl 5-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-3-cyclopropyl-1-ethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C2CC2)nn(CC)c1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C31H31N3O5S/c1-3-34-26(28(31(36)39-4-2)29(32-34)23-18-19-23)20-21-14-16-22(17-15-21)25-12-8-9-13-27(25)40(37,38)33-30(35)24-10-6-5-7-11-24/h5-17,23H,3-4,18-20H2,1-2H3,(H,33,35)
InChIKeyLIJGPZDFYDKWCH-UHFFFAOYSA-N
MW557.67 g/mol
LogP5.33
Rot. Bonds10

About ethyl 5-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-3-cyclopropyl-1-ethylpyrazole-4-carboxylate

ethyl 5-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-3-cyclopropyl-1-ethylpyrazole-4-carboxylate (PubChem CID 18944047) has the molecular formula C31H31N3O5S and a molecular weight of 557.67 g/mol. Its IUPAC name is ethyl 5-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-3-cyclopropyl-1-ethylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-3-cyclopropyl-1-ethylpyrazole-4-carboxylate
PubChem CID18944047
Molecular FormulaC31H31N3O5S
Molecular Weight557.67 g/mol
Exact Mass557.20
IUPAC Nameethyl 5-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-3-cyclopropyl-1-ethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C2CC2)nn(CC)c1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C31H31N3O5S/c1-3-34-26(28(31(36)39-4-2)29(32-34)23-18-19-23)20-21-14-16-22(17-15-21)25-12-8-9-13-27(25)40(37,38)33-30(35)24-10-6-5-7-11-24/h5-17,23H,3-4,18-20H2,1-2H3,(H,33,35)
InChIKeyLIJGPZDFYDKWCH-UHFFFAOYSA-N
XLogP5.33
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.67
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 5-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-1-butyl-3-methylpyrazole-4-carboxylate
CID 10602638
3-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-5-cyclopropyl-2-ethyl-1,5-dihydropyrazole-4-carboxamide
CID 67761751
5-[4-[2-(benzoylsulfamoyl)phenyl]-2-cyclopropylphenyl]-3-methyl-1-propylpyrazole-4-carboxamide
CID 67662896
5-[4-[2-(benzoylsulfamoyl)phenyl]-2-cyclopropylphenyl]-3-methyl-1-propylpyrazole-4-carboxylic acid
CID 67662946
ethyl 2-cyclopropyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 10099246
methyl (2S)-3-[4-[2-(benzoylsulfamoyl)phenyl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate
CID 54236278
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-ethylphenyl]-3-methyl-1-propylpyrazole-4-carboxylic acid
CID 67664209
benzyl N-[2-[4-[(6-benzamido-2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]phenyl]sulfonylcarbamate
CID 15236343
ethyl 2-[(2-benzamidoacetyl)amino]-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 28693094
6-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-5-ethyl-7-oxo-[1,3]oxazolo[5,4-d]pyrimidine-2-carboxylic acid
CID 19769518
ethyl 2-butyl-5-methylsulfanyl-3-[[4-[2-(propoxycarbonylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 11813838

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-3-cyclopropyl-1-ethylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-3-cyclopropyl-1-ethylpyrazole-4-carboxylate (CID 18944047) is ethyl 5-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-3-cyclopropyl-1-ethylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-3-cyclopropyl-1-ethylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-3-cyclopropyl-1-ethylpyrazole-4-carboxylate is CCOC(=O)c1c(C2CC2)nn(CC)c1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1.
What is the InChIKey of ethyl 5-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-3-cyclopropyl-1-ethylpyrazole-4-carboxylate?
The InChIKey is LIJGPZDFYDKWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O5S/c1-3-34-26(28(31(36)39-4-2)29(32-34)23-18-19-23)20-21-14-16-22(17-15-21)25-12-8-9-13-27(25)40(37,38)33-30(35)24-10-6-5-7-11-24/h5-17,23H,3-4,18-20H2,1-2H3,(H,33,35).
What are the key properties of ethyl 5-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-3-cyclopropyl-1-ethylpyrazole-4-carboxylate?
ethyl 5-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-3-cyclopropyl-1-ethylpyrazole-4-carboxylate has a molecular weight of 557.67 g/mol, XLogP of 5.33, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[4-[2-(benzoylsulfamoyl)phenyl]phenyl]methyl]-3-cyclopropyl-1-ethylpyrazole-4-carboxylate is sourced from PubChem (CID 18944047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).