ethyl 3-(4-morpholin-4-ylphenyl)-1-(2-nitro-4-sulfamoylphenyl)pyrazole-5-carboxylate

C22H23N5O7S — CID 25336960

IUPACethyl 3-(4-morpholin-4-ylphenyl)-1-(2-nitro-4-sulfamoylphenyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(N3CCOCC3)cc2)nn1-c1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C22H23N5O7S/c1-2-34-22(28)21-14-18(15-3-5-16(6-4-15)25-9-11-33-12-10-25)24-26(21)19-8-7-17(35(23,31)32)13-20(19)27(29)30/h3-8,13-14H,2,9-12H2,1H3,(H2,23,31,32)
InChIKeyKZAWFQGWFKBEPU-UHFFFAOYSA-N
MW501.52 g/mol
LogP2.11
Rot. Bonds7

About ethyl 3-(4-morpholin-4-ylphenyl)-1-(2-nitro-4-sulfamoylphenyl)pyrazole-5-carboxylate

ethyl 3-(4-morpholin-4-ylphenyl)-1-(2-nitro-4-sulfamoylphenyl)pyrazole-5-carboxylate (PubChem CID 25336960) has the molecular formula C22H23N5O7S and a molecular weight of 501.52 g/mol. Its IUPAC name is ethyl 3-(4-morpholin-4-ylphenyl)-1-(2-nitro-4-sulfamoylphenyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-morpholin-4-ylphenyl)-1-(2-nitro-4-sulfamoylphenyl)pyrazole-5-carboxylate
PubChem CID25336960
Molecular FormulaC22H23N5O7S
Molecular Weight501.52 g/mol
Exact Mass501.13
IUPAC Nameethyl 3-(4-morpholin-4-ylphenyl)-1-(2-nitro-4-sulfamoylphenyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(N3CCOCC3)cc2)nn1-c1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C22H23N5O7S/c1-2-34-22(28)21-14-18(15-3-5-16(6-4-15)25-9-11-33-12-10-25)24-26(21)19-8-7-17(35(23,31)32)13-20(19)27(29)30/h3-8,13-14H,2,9-12H2,1H3,(H2,23,31,32)
InChIKeyKZAWFQGWFKBEPU-UHFFFAOYSA-N
XLogP2.11
TPSA159.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.52
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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4-[2-[1-(4-morpholin-4-ylphenyl)ethylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 3282087
4-(4-ethylpiperazin-1-yl)-3-nitrobenzenesulfonamide
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ethyl 4-methyl-2-morpholin-4-yl-6-(4-nitrophenyl)pyrimidine-5-carboxylate
CID 132531713
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CID 69161261
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7378437
ethyl 2-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-4-(4-morpholin-4-ylphenyl)pyrimidine-5-carboxylate
CID 22142463
carbamoyl 6-(3-methoxyphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)-3-oxopyridazine-4-carboxylate
CID 91062694
N-[[1-(2-nitro-4-sulfamoylphenyl)piperidin-4-yl]methyl]acetamide
CID 55828579
ethyl 6-amino-5-cyano-2-methyl-4-(5-morpholin-4-yl-2-nitrophenyl)-4H-pyran-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-morpholin-4-ylphenyl)-1-(2-nitro-4-sulfamoylphenyl)pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-(4-morpholin-4-ylphenyl)-1-(2-nitro-4-sulfamoylphenyl)pyrazole-5-carboxylate (CID 25336960) is ethyl 3-(4-morpholin-4-ylphenyl)-1-(2-nitro-4-sulfamoylphenyl)pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(4-morpholin-4-ylphenyl)-1-(2-nitro-4-sulfamoylphenyl)pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-(4-morpholin-4-ylphenyl)-1-(2-nitro-4-sulfamoylphenyl)pyrazole-5-carboxylate is CCOC(=O)c1cc(-c2ccc(N3CCOCC3)cc2)nn1-c1ccc(S(N)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 3-(4-morpholin-4-ylphenyl)-1-(2-nitro-4-sulfamoylphenyl)pyrazole-5-carboxylate?
The InChIKey is KZAWFQGWFKBEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O7S/c1-2-34-22(28)21-14-18(15-3-5-16(6-4-15)25-9-11-33-12-10-25)24-26(21)19-8-7-17(35(23,31)32)13-20(19)27(29)30/h3-8,13-14H,2,9-12H2,1H3,(H2,23,31,32).
What are the key properties of ethyl 3-(4-morpholin-4-ylphenyl)-1-(2-nitro-4-sulfamoylphenyl)pyrazole-5-carboxylate?
ethyl 3-(4-morpholin-4-ylphenyl)-1-(2-nitro-4-sulfamoylphenyl)pyrazole-5-carboxylate has a molecular weight of 501.52 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-morpholin-4-ylphenyl)-1-(2-nitro-4-sulfamoylphenyl)pyrazole-5-carboxylate is sourced from PubChem (CID 25336960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).