ethyl 5-amino-1-[3-[hydroxy(oxido)amino]benzoyl]-3-methylsulfanylpyrazole-4-carboxylate

C14H15N4O5S- — CID 163164026

IUPACethyl 5-amino-1-[3-[hydroxy(oxido)amino]benzoyl]-3-methylsulfanylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(SC)nn(C(=O)c2cccc(N([O-])O)c2)c1N
InChIInChI=1S/C14H15N4O5S/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/h4-7,21H,3,15H2,1-2H3/q-1
InChIKeyZDJSLDFFMQAVFI-UHFFFAOYSA-N
MW351.36 g/mol
LogP1.75
Rot. Bonds5

About ethyl 5-amino-1-[3-[hydroxy(oxido)amino]benzoyl]-3-methylsulfanylpyrazole-4-carboxylate

ethyl 5-amino-1-[3-[hydroxy(oxido)amino]benzoyl]-3-methylsulfanylpyrazole-4-carboxylate (PubChem CID 163164026) has the molecular formula C14H15N4O5S- and a molecular weight of 351.36 g/mol. Its IUPAC name is ethyl 5-amino-1-[3-[hydroxy(oxido)amino]benzoyl]-3-methylsulfanylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-[3-[hydroxy(oxido)amino]benzoyl]-3-methylsulfanylpyrazole-4-carboxylate
PubChem CID163164026
Molecular FormulaC14H15N4O5S-
Molecular Weight351.36 g/mol
Exact Mass351.08
IUPAC Nameethyl 5-amino-1-[3-[hydroxy(oxido)amino]benzoyl]-3-methylsulfanylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(SC)nn(C(=O)c2cccc(N([O-])O)c2)c1N
InChIInChI=1S/C14H15N4O5S/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/h4-7,21H,3,15H2,1-2H3/q-1
InChIKeyZDJSLDFFMQAVFI-UHFFFAOYSA-N
XLogP1.75
TPSA133.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 1-[(4-chlorophenyl)carbonyl]-5-imino-3-methylthio-3-pyrazoline-4-carboxy late
CID 5216128
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-1-(1-methyl-2-oxo(4-hydroquinolyl))-3-methylthiopyrazole-4-carbo xylate
CID 1275605
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 3-amino-1-(2-methylbenzoyl)-5-methylsulfanylpyrazole-4-carboxylate
CID 3401318

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-[3-[hydroxy(oxido)amino]benzoyl]-3-methylsulfanylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-[3-[hydroxy(oxido)amino]benzoyl]-3-methylsulfanylpyrazole-4-carboxylate (CID 163164026) is ethyl 5-amino-1-[3-[hydroxy(oxido)amino]benzoyl]-3-methylsulfanylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-[3-[hydroxy(oxido)amino]benzoyl]-3-methylsulfanylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-[3-[hydroxy(oxido)amino]benzoyl]-3-methylsulfanylpyrazole-4-carboxylate is CCOC(=O)c1c(SC)nn(C(=O)c2cccc(N([O-])O)c2)c1N.
What is the InChIKey of ethyl 5-amino-1-[3-[hydroxy(oxido)amino]benzoyl]-3-methylsulfanylpyrazole-4-carboxylate?
The InChIKey is ZDJSLDFFMQAVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N4O5S/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/h4-7,21H,3,15H2,1-2H3/q-1.
What are the key properties of ethyl 5-amino-1-[3-[hydroxy(oxido)amino]benzoyl]-3-methylsulfanylpyrazole-4-carboxylate?
ethyl 5-amino-1-[3-[hydroxy(oxido)amino]benzoyl]-3-methylsulfanylpyrazole-4-carboxylate has a molecular weight of 351.36 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-[3-[hydroxy(oxido)amino]benzoyl]-3-methylsulfanylpyrazole-4-carboxylate is sourced from PubChem (CID 163164026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).