ethyl 5-(benzylamino)-3-methyl-1-(4-methylphenyl)sulfonylpyrazole-4-carboxylate

C21H23N3O4S — CID 986233

IUPACethyl 5-(benzylamino)-3-methyl-1-(4-methylphenyl)sulfonylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(S(=O)(=O)c2ccc(C)cc2)c1NCc1ccccc1
InChIInChI=1S/C21H23N3O4S/c1-4-28-21(25)19-16(3)23-24(20(19)22-14-17-8-6-5-7-9-17)29(26,27)18-12-10-15(2)11-13-18/h5-13,22H,4,14H2,1-3H3
InChIKeyAXDLZDQSHWLYSV-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.53
Rot. Bonds7

About ethyl 5-(benzylamino)-3-methyl-1-(4-methylphenyl)sulfonylpyrazole-4-carboxylate

ethyl 5-(benzylamino)-3-methyl-1-(4-methylphenyl)sulfonylpyrazole-4-carboxylate (PubChem CID 986233) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is ethyl 5-(benzylamino)-3-methyl-1-(4-methylphenyl)sulfonylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(benzylamino)-3-methyl-1-(4-methylphenyl)sulfonylpyrazole-4-carboxylate
PubChem CID986233
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Nameethyl 5-(benzylamino)-3-methyl-1-(4-methylphenyl)sulfonylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(S(=O)(=O)c2ccc(C)cc2)c1NCc1ccccc1
InChIInChI=1S/C21H23N3O4S/c1-4-28-21(25)19-16(3)23-24(20(19)22-14-17-8-6-5-7-9-17)29(26,27)18-12-10-15(2)11-13-18/h5-13,22H,4,14H2,1-3H3
InChIKeyAXDLZDQSHWLYSV-UHFFFAOYSA-N
XLogP3.53
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.53
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)-3-methyl-1-(phenylsulfonyl)-1H-pyrazole-4-carboxylate
CID 986232
ethyl 5-(benzylamino)-1-[(4-fluorophenyl)sulfonyl]-3-methyl-1H-pyrazole-4-carboxylate
CID 986235
Ethyl 3,5-dimethyl-1-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]pyrazole-4-carboxylate
CID 2741910
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
Ethyl 5-amino-3-{[(4-methylphenyl)sulfonyl]amino}-1-phenylpyrazole-4-carboxyla te
CID 3492061
Methyl 5-amino-3-anilino-1-(4-methylphenyl)sulfonylpyrazole-4-carboxylate
CID 5192658

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(benzylamino)-3-methyl-1-(4-methylphenyl)sulfonylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(benzylamino)-3-methyl-1-(4-methylphenyl)sulfonylpyrazole-4-carboxylate (CID 986233) is ethyl 5-(benzylamino)-3-methyl-1-(4-methylphenyl)sulfonylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(benzylamino)-3-methyl-1-(4-methylphenyl)sulfonylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(benzylamino)-3-methyl-1-(4-methylphenyl)sulfonylpyrazole-4-carboxylate is CCOC(=O)c1c(C)nn(S(=O)(=O)c2ccc(C)cc2)c1NCc1ccccc1.
What is the InChIKey of ethyl 5-(benzylamino)-3-methyl-1-(4-methylphenyl)sulfonylpyrazole-4-carboxylate?
The InChIKey is AXDLZDQSHWLYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-4-28-21(25)19-16(3)23-24(20(19)22-14-17-8-6-5-7-9-17)29(26,27)18-12-10-15(2)11-13-18/h5-13,22H,4,14H2,1-3H3.
What are the key properties of ethyl 5-(benzylamino)-3-methyl-1-(4-methylphenyl)sulfonylpyrazole-4-carboxylate?
ethyl 5-(benzylamino)-3-methyl-1-(4-methylphenyl)sulfonylpyrazole-4-carboxylate has a molecular weight of 413.50 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(benzylamino)-3-methyl-1-(4-methylphenyl)sulfonylpyrazole-4-carboxylate is sourced from PubChem (CID 986233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).