ethyl 5-amino-3-[(4-methylphenyl)sulfonylamino]-1-(4-nitrophenyl)pyrazole-4-carboxylate

C19H19N5O6S — CID 3484310

IUPACethyl 5-amino-3-[(4-methylphenyl)sulfonylamino]-1-(4-nitrophenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(NS(=O)(=O)c2ccc(C)cc2)nn(-c2ccc([N+](=O)[O-])cc2)c1N
InChIInChI=1S/C19H19N5O6S/c1-3-30-19(25)16-17(20)23(13-6-8-14(9-7-13)24(26)27)21-18(16)22-31(28,29)15-10-4-12(2)5-11-15/h4-11H,3,20H2,1-2H3,(H,21,22)
InChIKeyPEIGWOZQSCBAMD-UHFFFAOYSA-N
MW445.46 g/mol
LogP2.65
Rot. Bonds7

About ethyl 5-amino-3-[(4-methylphenyl)sulfonylamino]-1-(4-nitrophenyl)pyrazole-4-carboxylate

ethyl 5-amino-3-[(4-methylphenyl)sulfonylamino]-1-(4-nitrophenyl)pyrazole-4-carboxylate (PubChem CID 3484310) has the molecular formula C19H19N5O6S and a molecular weight of 445.46 g/mol. Its IUPAC name is ethyl 5-amino-3-[(4-methylphenyl)sulfonylamino]-1-(4-nitrophenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-3-[(4-methylphenyl)sulfonylamino]-1-(4-nitrophenyl)pyrazole-4-carboxylate
PubChem CID3484310
Molecular FormulaC19H19N5O6S
Molecular Weight445.46 g/mol
Exact Mass445.11
IUPAC Nameethyl 5-amino-3-[(4-methylphenyl)sulfonylamino]-1-(4-nitrophenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(NS(=O)(=O)c2ccc(C)cc2)nn(-c2ccc([N+](=O)[O-])cc2)c1N
InChIInChI=1S/C19H19N5O6S/c1-3-30-19(25)16-17(20)23(13-6-8-14(9-7-13)24(26)27)21-18(16)22-31(28,29)15-10-4-12(2)5-11-15/h4-11H,3,20H2,1-2H3,(H,21,22)
InChIKeyPEIGWOZQSCBAMD-UHFFFAOYSA-N
XLogP2.65
TPSA159.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.46
LogP ≤ 52.65
H-Bond Donors ≤ 52
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-[bis[(4-nitrophenyl)sulfonyl]amino]-1-phenylpyrazole-4-carboxylate
CID 155520406
2-Ethoxyethyl 5-amino-3-methylsulfanyl-1-(4-nitrophenyl)pyrazole-4-carboxylate
CID 44573829
Ethyl 1-(4-fluorophenyl)-5-[(3-methylphenyl)sulfonylamino]pyrazole-4-carboxylate
CID 171777325
Ethyl 1-(4-fluorophenyl)-5-[(2-methylphenyl)sulfonylamino]pyrazole-4-carboxylate
CID 171777341
Ethyl 5-[(4-fluorophenyl)sulfonylamino]-1-(4-methylphenyl)pyrazole-4-carboxylate
CID 171777346
Ethyl 5-[(3-fluorophenyl)sulfonylamino]-1-(4-methylphenyl)pyrazole-4-carboxylate
CID 171777349
Ethyl 1-(4-fluorophenyl)-5-[(4-methylphenyl)sulfonylamino]pyrazole-4-carboxylate
CID 171777356
Ethyl 1-(4-fluorophenyl)-5-[(4-propan-2-ylphenyl)sulfonylamino]pyrazole-4-carboxylate
CID 3755116
Ethyl 5-(benzenesulfonamido)-1-phenylpyrazole-4-carboxylate
CID 3653248
Ethyl 5-[(4-methylphenyl)sulfonylamino]-1-phenylpyrazole-4-carboxylate
CID 4598746
Ethyl 5-[(4-methylphenyl)sulfonylcarbamoylamino]-1-phenylpyrazole-4-carboxylate
CID 17773400
Ethyl 1-(4-methylphenyl)-5-[(4-methylphenyl)sulfonylamino]pyrazole-4-carboxylate
CID 171777324

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-3-[(4-methylphenyl)sulfonylamino]-1-(4-nitrophenyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-3-[(4-methylphenyl)sulfonylamino]-1-(4-nitrophenyl)pyrazole-4-carboxylate (CID 3484310) is ethyl 5-amino-3-[(4-methylphenyl)sulfonylamino]-1-(4-nitrophenyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-3-[(4-methylphenyl)sulfonylamino]-1-(4-nitrophenyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-3-[(4-methylphenyl)sulfonylamino]-1-(4-nitrophenyl)pyrazole-4-carboxylate is CCOC(=O)c1c(NS(=O)(=O)c2ccc(C)cc2)nn(-c2ccc([N+](=O)[O-])cc2)c1N.
What is the InChIKey of ethyl 5-amino-3-[(4-methylphenyl)sulfonylamino]-1-(4-nitrophenyl)pyrazole-4-carboxylate?
The InChIKey is PEIGWOZQSCBAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O6S/c1-3-30-19(25)16-17(20)23(13-6-8-14(9-7-13)24(26)27)21-18(16)22-31(28,29)15-10-4-12(2)5-11-15/h4-11H,3,20H2,1-2H3,(H,21,22).
What are the key properties of ethyl 5-amino-3-[(4-methylphenyl)sulfonylamino]-1-(4-nitrophenyl)pyrazole-4-carboxylate?
ethyl 5-amino-3-[(4-methylphenyl)sulfonylamino]-1-(4-nitrophenyl)pyrazole-4-carboxylate has a molecular weight of 445.46 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-3-[(4-methylphenyl)sulfonylamino]-1-(4-nitrophenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 3484310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).