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

C35H30Cl2N6O8S2 — CID 158834534

IUPACethyl 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate;methyl 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1.COC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C18H16ClN3O4S.C17H14ClN3O4S/c1-2-26-18(23)16-11-17(12-3-5-13(19)6-4-12)22(21-16)14-7-9-15(10-8-14)27(20,24)25;1-25-17(22)15-10-16(11-2-4-12(18)5-3-11)21(20-15)13-6-8-14(9-7-13)26(19,23)24/h3-11H,2H2,1H3,(H2,20,24,25);2-10H,1H3,(H2,19,23,24)
InChIKeyIXLSACCANOZMOW-UHFFFAOYSA-N
MW797.70 g/mol
LogP5.64
Rot. Bonds9

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

ethyl 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate;methyl 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate (PubChem CID 158834534) has the molecular formula C35H30Cl2N6O8S2 and a molecular weight of 797.70 g/mol. Its IUPAC name is ethyl 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate;methyl 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate;methyl 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate
PubChem CID158834534
Molecular FormulaC35H30Cl2N6O8S2
Molecular Weight797.70 g/mol
Exact Mass796.09
IUPAC Nameethyl 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate;methyl 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1.COC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C18H16ClN3O4S.C17H14ClN3O4S/c1-2-26-18(23)16-11-17(12-3-5-13(19)6-4-12)22(21-16)14-7-9-15(10-8-14)27(20,24)25;1-25-17(22)15-10-16(11-2-4-12(18)5-3-11)21(20-15)13-6-8-14(9-7-13)26(19,23)24/h3-11H,2H2,1H3,(H2,20,24,25);2-10H,1H3,(H2,19,23,24)
InChIKeyIXLSACCANOZMOW-UHFFFAOYSA-N
XLogP5.64
TPSA208.56 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500797.70
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate;methyl 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate;methyl 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate (CID 158834534) is ethyl 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate;methyl 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate;methyl 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate;methyl 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1.COC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1.
What is the InChIKey of ethyl 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate;methyl 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate?
The InChIKey is IXLSACCANOZMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O4S.C17H14ClN3O4S/c1-2-26-18(23)16-11-17(12-3-5-13(19)6-4-12)22(21-16)14-7-9-15(10-8-14)27(20,24)25;1-25-17(22)15-10-16(11-2-4-12(18)5-3-11)21(20-15)13-6-8-14(9-7-13)26(19,23)24/h3-11H,2H2,1H3,(H2,20,24,25);2-10H,1H3,(H2,19,23,24).
What are the key properties of ethyl 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate;methyl 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate?
ethyl 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate;methyl 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate has a molecular weight of 797.70 g/mol, XLogP of 5.64, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate;methyl 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 158834534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).