4-(5-amino-4-ethoxycarbonyl-3-methylsulfanylpyrazole-1-carbonyl)-N-hydroxybenzeneamine oxide

C14H16N4O5S — CID 163180238

IUPAC4-(5-amino-4-ethoxycarbonyl-3-methylsulfanylpyrazole-1-carbonyl)-N-hydroxybenzeneamine oxide
SMILESCCOC(=O)c1c(SC)nn(C(=O)c2ccc([NH+]([O-])O)cc2)c1N
InChIInChI=1S/C14H16N4O5S/c1-3-23-14(20)10-11(15)17(16-12(10)24-2)13(19)8-4-6-9(7-5-8)18(21)22/h4-7,18,21H,3,15H2,1-2H3
InChIKeyYVDMBSPOAULDTP-UHFFFAOYSA-N
MW352.37 g/mol
LogP0.46
Rot. Bonds5

About 4-(5-amino-4-ethoxycarbonyl-3-methylsulfanylpyrazole-1-carbonyl)-N-hydroxybenzeneamine oxide

4-(5-amino-4-ethoxycarbonyl-3-methylsulfanylpyrazole-1-carbonyl)-N-hydroxybenzeneamine oxide (PubChem CID 163180238) has the molecular formula C14H16N4O5S and a molecular weight of 352.37 g/mol. Its IUPAC name is 4-(5-amino-4-ethoxycarbonyl-3-methylsulfanylpyrazole-1-carbonyl)-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name4-(5-amino-4-ethoxycarbonyl-3-methylsulfanylpyrazole-1-carbonyl)-N-hydroxybenzeneamine oxide
PubChem CID163180238
Molecular FormulaC14H16N4O5S
Molecular Weight352.37 g/mol
Exact Mass352.08
IUPAC Name4-(5-amino-4-ethoxycarbonyl-3-methylsulfanylpyrazole-1-carbonyl)-N-hydroxybenzeneamine oxide
SMILESCCOC(=O)c1c(SC)nn(C(=O)c2ccc([NH+]([O-])O)cc2)c1N
InChIInChI=1S/C14H16N4O5S/c1-3-23-14(20)10-11(15)17(16-12(10)24-2)13(19)8-4-6-9(7-5-8)18(21)22/h4-7,18,21H,3,15H2,1-2H3
InChIKeyYVDMBSPOAULDTP-UHFFFAOYSA-N
XLogP0.46
TPSA134.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-amino-1-(5-amino-3-methylsulfanyl-1-phenylpyrazole-4-carbonyl)-3-methylsulfanylpyrazole-4-carboxylate
CID 16750657
ethyl 5-amino-3-methylsulfanyl-1-(phenylcarbamothioyl)pyrazole-4-carboxylate
CID 3350129
ethyl 5-amino-1-(4-fluorobenzoyl)pyrazole-4-carboxylate
CID 110472549
ethyl 5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 101384710
ethyl 5-cyano-2-methylsulfanylpyrazolo[1,5-a]pyridine-3-carboxylate
CID 14268754
ethyl 5-amino-3-methyl-1-(1,3-thiazole-2-carbonyl)pyrazole-4-carboxylate
CID 110468023
ethyl 5-amino-7-methylsulfanyl-3-phenyl-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxylate
CID 10019461
ethyl 4-amino-3-methylsulfanyl-6-oxo-1-phenyl-7H-pyrazolo[5,4-b]pyridine-5-carboxylate
CID 135440088
ethyl 2-amino-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylate
CID 121232268
ethyl 5-amino-1-(3-fluorobenzoyl)pyrazole-4-carboxylate
CID 110472492
diethyl 1-benzoyl-2,5-dimethylpyrrole-3,4-dicarboxylate
CID 11371307
ethyl 4-aminobenzoate
CID 2337

Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-4-ethoxycarbonyl-3-methylsulfanylpyrazole-1-carbonyl)-N-hydroxybenzeneamine oxide?
The IUPAC name of 4-(5-amino-4-ethoxycarbonyl-3-methylsulfanylpyrazole-1-carbonyl)-N-hydroxybenzeneamine oxide (CID 163180238) is 4-(5-amino-4-ethoxycarbonyl-3-methylsulfanylpyrazole-1-carbonyl)-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 4-(5-amino-4-ethoxycarbonyl-3-methylsulfanylpyrazole-1-carbonyl)-N-hydroxybenzeneamine oxide?
The canonical SMILES for 4-(5-amino-4-ethoxycarbonyl-3-methylsulfanylpyrazole-1-carbonyl)-N-hydroxybenzeneamine oxide is CCOC(=O)c1c(SC)nn(C(=O)c2ccc([NH+]([O-])O)cc2)c1N.
What is the InChIKey of 4-(5-amino-4-ethoxycarbonyl-3-methylsulfanylpyrazole-1-carbonyl)-N-hydroxybenzeneamine oxide?
The InChIKey is YVDMBSPOAULDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O5S/c1-3-23-14(20)10-11(15)17(16-12(10)24-2)13(19)8-4-6-9(7-5-8)18(21)22/h4-7,18,21H,3,15H2,1-2H3.
What are the key properties of 4-(5-amino-4-ethoxycarbonyl-3-methylsulfanylpyrazole-1-carbonyl)-N-hydroxybenzeneamine oxide?
4-(5-amino-4-ethoxycarbonyl-3-methylsulfanylpyrazole-1-carbonyl)-N-hydroxybenzeneamine oxide has a molecular weight of 352.37 g/mol, XLogP of 0.46, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-4-ethoxycarbonyl-3-methylsulfanylpyrazole-1-carbonyl)-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163180238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).