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

C20H20N4O6S — CID 10575280

IUPACethyl 5-(benzylamino)-3-methyl-1-(4-nitrophenyl)sulfonylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1NCc1ccccc1
InChIInChI=1S/C20H20N4O6S/c1-3-30-20(25)18-14(2)22-23(19(18)21-13-15-7-5-4-6-8-15)31(28,29)17-11-9-16(10-12-17)24(26)27/h4-12,21H,3,13H2,1-2H3
InChIKeyZPHJOOYAMPUPDH-UHFFFAOYSA-N
MW444.47 g/mol
LogP3.13
Rot. Bonds8

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

ethyl 5-(benzylamino)-3-methyl-1-(4-nitrophenyl)sulfonylpyrazole-4-carboxylate (PubChem CID 10575280) has the molecular formula C20H20N4O6S and a molecular weight of 444.47 g/mol. Its IUPAC name is ethyl 5-(benzylamino)-3-methyl-1-(4-nitrophenyl)sulfonylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(benzylamino)-3-methyl-1-(4-nitrophenyl)sulfonylpyrazole-4-carboxylate
PubChem CID10575280
Molecular FormulaC20H20N4O6S
Molecular Weight444.47 g/mol
Exact Mass444.11
IUPAC Nameethyl 5-(benzylamino)-3-methyl-1-(4-nitrophenyl)sulfonylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1NCc1ccccc1
InChIInChI=1S/C20H20N4O6S/c1-3-30-20(25)18-14(2)22-23(19(18)21-13-15-7-5-4-6-8-15)31(28,29)17-11-9-16(10-12-17)24(26)27/h4-12,21H,3,13H2,1-2H3
InChIKeyZPHJOOYAMPUPDH-UHFFFAOYSA-N
XLogP3.13
TPSA133.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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-1-(phenylsulfonyl)-1H-pyrazole-4-carboxylate
CID 986232
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
Ethyl 5-amino-3-[(4-methylphenyl)sulfonylamino]-1-(4-nitrophenyl)pyrazole-4-carboxylate
CID 3484310
Ethyl 5-amino-3-methyl-1-(4-sulfamoylphenyl)pyrazole-4-carboxylate
CID 11738830
Ethyl 5-[(4-acetamidophenyl)sulfonylamino]-1,3-dimethylpyrazole-4-carboxylate
CID 108480799
Ethyl 1,3-dimethyl-5-[(4-nitrophenyl)sulfonylamino]pyrazole-4-carboxylate
CID 108482599

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(benzylamino)-3-methyl-1-(4-nitrophenyl)sulfonylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(benzylamino)-3-methyl-1-(4-nitrophenyl)sulfonylpyrazole-4-carboxylate (CID 10575280) is ethyl 5-(benzylamino)-3-methyl-1-(4-nitrophenyl)sulfonylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(benzylamino)-3-methyl-1-(4-nitrophenyl)sulfonylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(benzylamino)-3-methyl-1-(4-nitrophenyl)sulfonylpyrazole-4-carboxylate is CCOC(=O)c1c(C)nn(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1NCc1ccccc1.
What is the InChIKey of ethyl 5-(benzylamino)-3-methyl-1-(4-nitrophenyl)sulfonylpyrazole-4-carboxylate?
The InChIKey is ZPHJOOYAMPUPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O6S/c1-3-30-20(25)18-14(2)22-23(19(18)21-13-15-7-5-4-6-8-15)31(28,29)17-11-9-16(10-12-17)24(26)27/h4-12,21H,3,13H2,1-2H3.
What are the key properties of ethyl 5-(benzylamino)-3-methyl-1-(4-nitrophenyl)sulfonylpyrazole-4-carboxylate?
ethyl 5-(benzylamino)-3-methyl-1-(4-nitrophenyl)sulfonylpyrazole-4-carboxylate has a molecular weight of 444.47 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(benzylamino)-3-methyl-1-(4-nitrophenyl)sulfonylpyrazole-4-carboxylate is sourced from PubChem (CID 10575280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).