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

C14H16N4O5S — CID 163164025

IUPAC3-(5-amino-4-ethoxycarbonyl-3-methylsulfanylpyrazole-1-carbonyl)-N-hydroxybenzeneamine oxide
SMILESCCOC(=O)c1c(SC)nn(C(=O)c2cccc([NH+]([O-])O)c2)c1N
InChIInChI=1S/C14H16N4O5S/c1-3-23-14(20)10-11(15)17(16-12(10)24-2)13(19)8-5-4-6-9(7-8)18(21)22/h4-7,18,21H,3,15H2,1-2H3
InChIKeySAORESZNCNLSTG-UHFFFAOYSA-N
MW352.37 g/mol
LogP0.46
Rot. Bonds5

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

3-(5-amino-4-ethoxycarbonyl-3-methylsulfanylpyrazole-1-carbonyl)-N-hydroxybenzeneamine oxide (PubChem CID 163164025) has the molecular formula C14H16N4O5S and a molecular weight of 352.37 g/mol. Its IUPAC name is 3-(5-amino-4-ethoxycarbonyl-3-methylsulfanylpyrazole-1-carbonyl)-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name3-(5-amino-4-ethoxycarbonyl-3-methylsulfanylpyrazole-1-carbonyl)-N-hydroxybenzeneamine oxide
PubChem CID163164025
Molecular FormulaC14H16N4O5S
Molecular Weight352.37 g/mol
Exact Mass352.08
IUPAC Name3-(5-amino-4-ethoxycarbonyl-3-methylsulfanylpyrazole-1-carbonyl)-N-hydroxybenzeneamine oxide
SMILESCCOC(=O)c1c(SC)nn(C(=O)c2cccc([NH+]([O-])O)c2)c1N
InChIInChI=1S/C14H16N4O5S/c1-3-23-14(20)10-11(15)17(16-12(10)24-2)13(19)8-5-4-6-9(7-8)18(21)22/h4-7,18,21H,3,15H2,1-2H3
InChIKeySAORESZNCNLSTG-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-3-methylthio-1-[(4-nitrophenyl)carbonyl]pyrazole-4-carboxylate
CID 2755391
Ethyl 5-amino-3-methylthio-1-(phenylcarbonyl)pyrazole-4-carboxylate
CID 2755394
Ethyl 5-benzamido-3-methylsulfanyl-1-phenylpyrazole-4-carboxylate
CID 71608206
Ethyl 5-amino-3-methylsulfanyl-1-[4-(trifluoromethyl)benzoyl]pyrazole-4-carboxylate
CID 11595893
Ethyl 5-amino-3-methylsulfanyl-1-[2-nitro-4-(trifluoromethyl)benzoyl]pyrazole-4-carboxylate
CID 11718664
ethyl 5-amino-3-methylsulfanyl-1-(2-oxo-1H-quinolin-4-yl)pyrazole-4-carboxylate
CID 155927163
5-amino-1-(5-cyclopropylcarbamoyl-2-methyl-phenyl)-3-methylsulfanyl-1H-pyrazole-4-carboxylic acid ethyl ester
CID 11176279
Ethyl 5-amino-3-methylsulfanyl-1-(3-nitrobenzoyl)pyrazole-4-carboxylate
CID 2755390
Ethyl 5-amino-3-methylthio-1-(2-phenylacetyl)pyrazole-4-carboxylate
CID 2755393
Ethyl 5-amino-1-(4-methylbenzoyl)-3-methylsulfanylpyrazole-4-carboxylate
CID 3525652
Ethyl 5-amino-1-benzoyl-3-methylsulfonylpyrazole-4-carboxylate
CID 3624020
Ethyl 5-amino-3-methylsulfonyl-1-(4-nitrobenzoyl)pyrazole-4-carboxylate
CID 4118742

Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-4-ethoxycarbonyl-3-methylsulfanylpyrazole-1-carbonyl)-N-hydroxybenzeneamine oxide?
The IUPAC name of 3-(5-amino-4-ethoxycarbonyl-3-methylsulfanylpyrazole-1-carbonyl)-N-hydroxybenzeneamine oxide (CID 163164025) is 3-(5-amino-4-ethoxycarbonyl-3-methylsulfanylpyrazole-1-carbonyl)-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 3-(5-amino-4-ethoxycarbonyl-3-methylsulfanylpyrazole-1-carbonyl)-N-hydroxybenzeneamine oxide?
The canonical SMILES for 3-(5-amino-4-ethoxycarbonyl-3-methylsulfanylpyrazole-1-carbonyl)-N-hydroxybenzeneamine oxide is CCOC(=O)c1c(SC)nn(C(=O)c2cccc([NH+]([O-])O)c2)c1N.
What is the InChIKey of 3-(5-amino-4-ethoxycarbonyl-3-methylsulfanylpyrazole-1-carbonyl)-N-hydroxybenzeneamine oxide?
The InChIKey is SAORESZNCNLSTG-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)8-5-4-6-9(7-8)18(21)22/h4-7,18,21H,3,15H2,1-2H3.
What are the key properties of 3-(5-amino-4-ethoxycarbonyl-3-methylsulfanylpyrazole-1-carbonyl)-N-hydroxybenzeneamine oxide?
3-(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 3-(5-amino-4-ethoxycarbonyl-3-methylsulfanylpyrazole-1-carbonyl)-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163164025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).