ethyl 5-amino-3-methyl-1-(4-sulfamoylphenyl)pyrazole-4-carboxylate

C13H16N4O4S — CID 11738830

IUPACethyl 5-amino-3-methyl-1-(4-sulfamoylphenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2ccc(S(N)(=O)=O)cc2)c1N
InChIInChI=1S/C13H16N4O4S/c1-3-21-13(18)11-8(2)16-17(12(11)14)9-4-6-10(7-5-9)22(15,19)20/h4-7H,3,14H2,1-2H3,(H2,15,19,20)
InChIKeyCTOIIEOYAPLQRS-UHFFFAOYSA-N
MW324.36 g/mol
LogP0.59
Rot. Bonds4

About ethyl 5-amino-3-methyl-1-(4-sulfamoylphenyl)pyrazole-4-carboxylate

ethyl 5-amino-3-methyl-1-(4-sulfamoylphenyl)pyrazole-4-carboxylate (PubChem CID 11738830) has the molecular formula C13H16N4O4S and a molecular weight of 324.36 g/mol. Its IUPAC name is ethyl 5-amino-3-methyl-1-(4-sulfamoylphenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-3-methyl-1-(4-sulfamoylphenyl)pyrazole-4-carboxylate
PubChem CID11738830
Molecular FormulaC13H16N4O4S
Molecular Weight324.36 g/mol
Exact Mass324.09
IUPAC Nameethyl 5-amino-3-methyl-1-(4-sulfamoylphenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2ccc(S(N)(=O)=O)cc2)c1N
InChIInChI=1S/C13H16N4O4S/c1-3-21-13(18)11-8(2)16-17(12(11)14)9-4-6-10(7-5-9)22(15,19)20/h4-7H,3,14H2,1-2H3,(H2,15,19,20)
InChIKeyCTOIIEOYAPLQRS-UHFFFAOYSA-N
XLogP0.59
TPSA130.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-(benzylamino)-3-methyl-1-(phenylsulfonyl)-1H-pyrazole-4-carboxylate
CID 986232
ethyl 3,5-dimethyl-1-(4-sulfamoylphenyl)-1H-pyrazole-4-carboxylate
CID 23646850
Ethyl 5-amino-1-(4-sulfamoylphenyl)-1H-pyrazole-4-carboxylate
CID 12517949
Methyl 5-amino-3-methyl-1-phenylpyrazole-4-carboxylate
CID 5309817
2-Ethoxyethyl 5-amino-3-ethyl-1-phenylpyrazole-4-carboxylate
CID 44573824
2-Ethoxyethyl 5-amino-1-phenyl-3-propan-2-ylpyrazole-4-carboxylate
CID 44573825
Ethyl 3,5-dimethyl-1-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]pyrazole-4-carboxylate
CID 2741910
Ethyl 5-amino-1-[5-amino-1-(4-methylsulfonylphenyl)pyrazole-4-carbonyl]-3-methylpyrazole-4-carboxylate
CID 178302924
methyl 5-amino-1-(4-fluorophenyl)-3-methyl-1H-pyrazole-4-carboxylate
CID 20888103
Ethyl 5-amino-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 12660576
Methyl 5-amino-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 21794906
Ethyl 5-amino-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
CID 22227925

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-3-methyl-1-(4-sulfamoylphenyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-3-methyl-1-(4-sulfamoylphenyl)pyrazole-4-carboxylate (CID 11738830) is ethyl 5-amino-3-methyl-1-(4-sulfamoylphenyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-3-methyl-1-(4-sulfamoylphenyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-3-methyl-1-(4-sulfamoylphenyl)pyrazole-4-carboxylate is CCOC(=O)c1c(C)nn(-c2ccc(S(N)(=O)=O)cc2)c1N.
What is the InChIKey of ethyl 5-amino-3-methyl-1-(4-sulfamoylphenyl)pyrazole-4-carboxylate?
The InChIKey is CTOIIEOYAPLQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4S/c1-3-21-13(18)11-8(2)16-17(12(11)14)9-4-6-10(7-5-9)22(15,19)20/h4-7H,3,14H2,1-2H3,(H2,15,19,20).
What are the key properties of ethyl 5-amino-3-methyl-1-(4-sulfamoylphenyl)pyrazole-4-carboxylate?
ethyl 5-amino-3-methyl-1-(4-sulfamoylphenyl)pyrazole-4-carboxylate has a molecular weight of 324.36 g/mol, XLogP of 0.59, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-3-methyl-1-(4-sulfamoylphenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 11738830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).