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

C15H18N4O5S — CID 44573829

IUPAC2-ethoxyethyl 5-amino-3-methylsulfanyl-1-(4-nitrophenyl)pyrazole-4-carboxylate
SMILESCCOCCOC(=O)c1c(SC)nn(-c2ccc([N+](=O)[O-])cc2)c1N
InChIInChI=1S/C15H18N4O5S/c1-3-23-8-9-24-15(20)12-13(16)18(17-14(12)25-2)10-4-6-11(7-5-10)19(21)22/h4-7H,3,8-9,16H2,1-2H3
InChIKeyDGHDLDDKYYBUQR-UHFFFAOYSA-N
MW366.40 g/mol
LogP2.28
Rot. Bonds8

About 2-ethoxyethyl 5-amino-3-methylsulfanyl-1-(4-nitrophenyl)pyrazole-4-carboxylate

2-ethoxyethyl 5-amino-3-methylsulfanyl-1-(4-nitrophenyl)pyrazole-4-carboxylate (PubChem CID 44573829) has the molecular formula C15H18N4O5S and a molecular weight of 366.40 g/mol. Its IUPAC name is 2-ethoxyethyl 5-amino-3-methylsulfanyl-1-(4-nitrophenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Name2-ethoxyethyl 5-amino-3-methylsulfanyl-1-(4-nitrophenyl)pyrazole-4-carboxylate
PubChem CID44573829
Molecular FormulaC15H18N4O5S
Molecular Weight366.40 g/mol
Exact Mass366.10
IUPAC Name2-ethoxyethyl 5-amino-3-methylsulfanyl-1-(4-nitrophenyl)pyrazole-4-carboxylate
SMILESCCOCCOC(=O)c1c(SC)nn(-c2ccc([N+](=O)[O-])cc2)c1N
InChIInChI=1S/C15H18N4O5S/c1-3-23-8-9-24-15(20)12-13(16)18(17-14(12)25-2)10-4-6-11(7-5-10)19(21)22/h4-7H,3,8-9,16H2,1-2H3
InChIKeyDGHDLDDKYYBUQR-UHFFFAOYSA-N
XLogP2.28
TPSA122.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-ethyl-1-(4-nitrophenyl)pyrazole-4-carboxylate
CID 44573860
2-Ethoxyethyl 5-amino-1-(4-nitrophenyl)-3-propan-2-ylpyrazole-4-carboxylate
CID 44573933
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-ethylsulfanyl-1-(3-fluorophenyl)pyrazole-4-carboxylate
CID 80485382

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 5-amino-3-methylsulfanyl-1-(4-nitrophenyl)pyrazole-4-carboxylate?
The IUPAC name of 2-ethoxyethyl 5-amino-3-methylsulfanyl-1-(4-nitrophenyl)pyrazole-4-carboxylate (CID 44573829) is 2-ethoxyethyl 5-amino-3-methylsulfanyl-1-(4-nitrophenyl)pyrazole-4-carboxylate.
What is the SMILES notation for 2-ethoxyethyl 5-amino-3-methylsulfanyl-1-(4-nitrophenyl)pyrazole-4-carboxylate?
The canonical SMILES for 2-ethoxyethyl 5-amino-3-methylsulfanyl-1-(4-nitrophenyl)pyrazole-4-carboxylate is CCOCCOC(=O)c1c(SC)nn(-c2ccc([N+](=O)[O-])cc2)c1N.
What is the InChIKey of 2-ethoxyethyl 5-amino-3-methylsulfanyl-1-(4-nitrophenyl)pyrazole-4-carboxylate?
The InChIKey is DGHDLDDKYYBUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O5S/c1-3-23-8-9-24-15(20)12-13(16)18(17-14(12)25-2)10-4-6-11(7-5-10)19(21)22/h4-7H,3,8-9,16H2,1-2H3.
What are the key properties of 2-ethoxyethyl 5-amino-3-methylsulfanyl-1-(4-nitrophenyl)pyrazole-4-carboxylate?
2-ethoxyethyl 5-amino-3-methylsulfanyl-1-(4-nitrophenyl)pyrazole-4-carboxylate has a molecular weight of 366.40 g/mol, XLogP of 2.28, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 5-amino-3-methylsulfanyl-1-(4-nitrophenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 44573829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).