ethyl 5-amino-3-methylsulfanyl-1-(4-nitrophenyl)pyrazole-4-carboxylate

C13H14N4O4S — CID 2755387

IUPACethyl 5-amino-3-methylsulfanyl-1-(4-nitrophenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(SC)nn(-c2ccc([N+](=O)[O-])cc2)c1N
InChIInChI=1S/C13H14N4O4S/c1-3-21-13(18)10-11(14)16(15-12(10)22-2)8-4-6-9(7-5-8)17(19)20/h4-7H,3,14H2,1-2H3
InChIKeyVMUARVXGNVGILE-UHFFFAOYSA-N
MW322.35 g/mol
LogP2.26
Rot. Bonds5

About ethyl 5-amino-3-methylsulfanyl-1-(4-nitrophenyl)pyrazole-4-carboxylate

ethyl 5-amino-3-methylsulfanyl-1-(4-nitrophenyl)pyrazole-4-carboxylate (PubChem CID 2755387) has the molecular formula C13H14N4O4S and a molecular weight of 322.35 g/mol. Its IUPAC name is ethyl 5-amino-3-methylsulfanyl-1-(4-nitrophenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-3-methylsulfanyl-1-(4-nitrophenyl)pyrazole-4-carboxylate
PubChem CID2755387
Molecular FormulaC13H14N4O4S
Molecular Weight322.35 g/mol
Exact Mass322.07
IUPAC Nameethyl 5-amino-3-methylsulfanyl-1-(4-nitrophenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(SC)nn(-c2ccc([N+](=O)[O-])cc2)c1N
InChIInChI=1S/C13H14N4O4S/c1-3-21-13(18)10-11(14)16(15-12(10)22-2)8-4-6-9(7-5-8)17(19)20/h4-7H,3,14H2,1-2H3
InChIKeyVMUARVXGNVGILE-UHFFFAOYSA-N
XLogP2.26
TPSA113.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-amino-1-(4-nitrophenyl)-1H-pyrazole-4-carboxylate
CID 2727506
2-Ethoxyethyl 5-amino-1-(4-chlorophenyl)-3-methylsulfanylpyrazole-4-carboxylate
CID 44573826
2-Ethoxyethyl 5-amino-3-methylsulfanyl-1-(4-nitrophenyl)pyrazole-4-carboxylate
CID 44573829
2-Ethoxyethyl 5-amino-1-(4-methylphenyl)-3-methylsulfanylpyrazole-4-carboxylate
CID 44573934
2-Ethoxyethyl 5-amino-1-(2,4-dimethylphenyl)-3-methylsulfanylpyrazole-4-carboxylate
CID 44573938
2-Ethoxyethyl 5-amino-3-methylsulfanyl-1-phenylpyrazole-4-carboxylate
CID 44574361
Ethyl 5-(3-isothiocyanatopropylamino)-3-methylsulfanyl-1-phenylpyrazole-4-carboxylate
CID 76308320
Ethyl 5-amino-3-(methylthio)-1-phenyl-1H-pyrazole-4-carboxylate
CID 5189818
methyl 5-amino-3-(methylsulfanyl)-1-phenyl-1H-pyrazole-4-carboxylate
CID 821759
Ethyl 5-amino-3-(methylthio)-1-(phenylcarbamothioyl)-1h-pyrazole-4-carboxylate
CID 3350129
Ethyl 5-amino-3-methylthio-1-[(4-nitrophenyl)carbonyl]pyrazole-4-carboxylate
CID 2755391
Ethyl 5-amino-3-ethylsulfanyl-1-(3-fluorophenyl)pyrazole-4-carboxylate
CID 80485382

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-3-methylsulfanyl-1-(4-nitrophenyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-3-methylsulfanyl-1-(4-nitrophenyl)pyrazole-4-carboxylate (CID 2755387) is ethyl 5-amino-3-methylsulfanyl-1-(4-nitrophenyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-3-methylsulfanyl-1-(4-nitrophenyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-3-methylsulfanyl-1-(4-nitrophenyl)pyrazole-4-carboxylate is CCOC(=O)c1c(SC)nn(-c2ccc([N+](=O)[O-])cc2)c1N.
What is the InChIKey of ethyl 5-amino-3-methylsulfanyl-1-(4-nitrophenyl)pyrazole-4-carboxylate?
The InChIKey is VMUARVXGNVGILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4S/c1-3-21-13(18)10-11(14)16(15-12(10)22-2)8-4-6-9(7-5-8)17(19)20/h4-7H,3,14H2,1-2H3.
What are the key properties of ethyl 5-amino-3-methylsulfanyl-1-(4-nitrophenyl)pyrazole-4-carboxylate?
ethyl 5-amino-3-methylsulfanyl-1-(4-nitrophenyl)pyrazole-4-carboxylate has a molecular weight of 322.35 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-3-methylsulfanyl-1-(4-nitrophenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 2755387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).