ethyl 1-(benzenesulfonyl)-5-(benzylamino)-3-methylpyrazole-4-carboxylate

C20H21N3O4S — CID 986232

IUPACethyl 1-(benzenesulfonyl)-5-(benzylamino)-3-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(S(=O)(=O)c2ccccc2)c1NCc1ccccc1
InChIInChI=1S/C20H21N3O4S/c1-3-27-20(24)18-15(2)22-23(28(25,26)17-12-8-5-9-13-17)19(18)21-14-16-10-6-4-7-11-16/h4-13,21H,3,14H2,1-2H3
InChIKeyRWRNEPPQPQYAHI-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.22
Rot. Bonds7

About ethyl 1-(benzenesulfonyl)-5-(benzylamino)-3-methylpyrazole-4-carboxylate

ethyl 1-(benzenesulfonyl)-5-(benzylamino)-3-methylpyrazole-4-carboxylate (PubChem CID 986232) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is ethyl 1-(benzenesulfonyl)-5-(benzylamino)-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(benzenesulfonyl)-5-(benzylamino)-3-methylpyrazole-4-carboxylate
PubChem CID986232
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Nameethyl 1-(benzenesulfonyl)-5-(benzylamino)-3-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(S(=O)(=O)c2ccccc2)c1NCc1ccccc1
InChIInChI=1S/C20H21N3O4S/c1-3-27-20(24)18-15(2)22-23(28(25,26)17-12-8-5-9-13-17)19(18)21-14-16-10-6-4-7-11-16/h4-13,21H,3,14H2,1-2H3
InChIKeyRWRNEPPQPQYAHI-UHFFFAOYSA-N
XLogP3.22
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-(benzylamino)-1-[(4-chlorophenyl)sulfonyl]-3-methyl-1H-pyrazole-4-carboxylate
CID 986229
ethyl 5-(benzylamino)-1-[(4-bromophenyl)sulfonyl]-3-methyl-1H-pyrazole-4-carboxylate
CID 986231
ethyl 5-(benzylamino)-3-methyl-1H-pyrazole-4-carboxylate
CID 852511
ethyl 5-(benzylamino)-1-[(4-fluorophenyl)sulfonyl]-3-methyl-1H-pyrazole-4-carboxylate
CID 986235
ethyl 5-(benzylamino)-3-methyl-1-[(4-methylphenyl)sulfonyl]-1H-pyrazole-4-carboxylate
CID 986233
[3-(Dimethylsulfamoyl)phenyl]methyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 4795516
Ethyl 5-(benzylamino)-1,3-dimethylpyrazole-4-carboxylate
CID 852512
Ethyl 5-[(4-fluorophenyl)sulfonylamino]-1,3-dimethylpyrazole-4-carboxylate
CID 108481011
Diethyl 5-(benzylamino)-3-methylpyrazole-1,4-dicarboxylate
CID 10664236
5-Methyl-3-[(2-phenylethyl)amino]-1H-pyrazole-4-carboxylic acid, ethyl ester
CID 14500704
Methyl 5-amino-3-anilino-1-(4-methylphenyl)sulfonylpyrazole-4-carboxylate
CID 5192658
Ethyl 5-(benzylamino)-3-methyl-1-(4-nitrophenyl)sulfonylpyrazole-4-carboxylate
CID 10575280

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(benzenesulfonyl)-5-(benzylamino)-3-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(benzenesulfonyl)-5-(benzylamino)-3-methylpyrazole-4-carboxylate (CID 986232) is ethyl 1-(benzenesulfonyl)-5-(benzylamino)-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(benzenesulfonyl)-5-(benzylamino)-3-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(benzenesulfonyl)-5-(benzylamino)-3-methylpyrazole-4-carboxylate is CCOC(=O)c1c(C)nn(S(=O)(=O)c2ccccc2)c1NCc1ccccc1.
What is the InChIKey of ethyl 1-(benzenesulfonyl)-5-(benzylamino)-3-methylpyrazole-4-carboxylate?
The InChIKey is RWRNEPPQPQYAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-3-27-20(24)18-15(2)22-23(28(25,26)17-12-8-5-9-13-17)19(18)21-14-16-10-6-4-7-11-16/h4-13,21H,3,14H2,1-2H3.
What are the key properties of ethyl 1-(benzenesulfonyl)-5-(benzylamino)-3-methylpyrazole-4-carboxylate?
ethyl 1-(benzenesulfonyl)-5-(benzylamino)-3-methylpyrazole-4-carboxylate has a molecular weight of 399.47 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(benzenesulfonyl)-5-(benzylamino)-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 986232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).