ethyl 1-(2-amino-3-sulfamoylphenyl)pyrazole-4-carboxylate

C12H14N4O4S — CID 115992951

IUPACethyl 1-(2-amino-3-sulfamoylphenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(S(N)(=O)=O)c2N)c1
InChIInChI=1S/C12H14N4O4S/c1-2-20-12(17)8-6-15-16(7-8)9-4-3-5-10(11(9)13)21(14,18)19/h3-7H,2,13H2,1H3,(H2,14,18,19)
InChIKeyZOIREHXUDNSYCM-UHFFFAOYSA-N
MW310.34 g/mol
LogP0.28
Rot. Bonds4

About ethyl 1-(2-amino-3-sulfamoylphenyl)pyrazole-4-carboxylate

ethyl 1-(2-amino-3-sulfamoylphenyl)pyrazole-4-carboxylate (PubChem CID 115992951) has the molecular formula C12H14N4O4S and a molecular weight of 310.34 g/mol. Its IUPAC name is ethyl 1-(2-amino-3-sulfamoylphenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-amino-3-sulfamoylphenyl)pyrazole-4-carboxylate
PubChem CID115992951
Molecular FormulaC12H14N4O4S
Molecular Weight310.34 g/mol
Exact Mass310.07
IUPAC Nameethyl 1-(2-amino-3-sulfamoylphenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(S(N)(=O)=O)c2N)c1
InChIInChI=1S/C12H14N4O4S/c1-2-20-12(17)8-6-15-16(7-8)9-4-3-5-10(11(9)13)21(14,18)19/h3-7H,2,13H2,1H3,(H2,14,18,19)
InChIKeyZOIREHXUDNSYCM-UHFFFAOYSA-N
XLogP0.28
TPSA130.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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ethyl 1-(2,6-difluorophenyl)pyrazole-4-carboxylate
CID 135154885
ethyl 1-(2-amino-5-bromophenyl)pyrazole-4-carboxylate
CID 81498620
ethyl 1-(2-amino-4-bromo-5-fluorophenyl)pyrazole-4-carboxylate
CID 81497470
ethyl 1-(4-amino-5-chloro-2-methylphenyl)pyrazole-4-carboxylate
CID 115555196
ethyl 1-(2-bromo-4-carbamothioylphenyl)pyrazole-4-carboxylate
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CID 81498402

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-amino-3-sulfamoylphenyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(2-amino-3-sulfamoylphenyl)pyrazole-4-carboxylate (CID 115992951) is ethyl 1-(2-amino-3-sulfamoylphenyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-amino-3-sulfamoylphenyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(2-amino-3-sulfamoylphenyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cccc(S(N)(=O)=O)c2N)c1.
What is the InChIKey of ethyl 1-(2-amino-3-sulfamoylphenyl)pyrazole-4-carboxylate?
The InChIKey is ZOIREHXUDNSYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4S/c1-2-20-12(17)8-6-15-16(7-8)9-4-3-5-10(11(9)13)21(14,18)19/h3-7H,2,13H2,1H3,(H2,14,18,19).
What are the key properties of ethyl 1-(2-amino-3-sulfamoylphenyl)pyrazole-4-carboxylate?
ethyl 1-(2-amino-3-sulfamoylphenyl)pyrazole-4-carboxylate has a molecular weight of 310.34 g/mol, XLogP of 0.28, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-amino-3-sulfamoylphenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 115992951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).