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

C16H20N4O5 — CID 44573860

IUPAC2-ethoxyethyl 5-amino-3-ethyl-1-(4-nitrophenyl)pyrazole-4-carboxylate
SMILESCCOCCOC(=O)c1c(CC)nn(-c2ccc([N+](=O)[O-])cc2)c1N
InChIInChI=1S/C16H20N4O5/c1-3-13-14(16(21)25-10-9-24-4-2)15(17)19(18-13)11-5-7-12(8-6-11)20(22)23/h5-8H,3-4,9-10,17H2,1-2H3
InChIKeyZUMKLUNLKDNFGF-UHFFFAOYSA-N
MW348.36 g/mol
LogP2.12
Rot. Bonds8

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

2-ethoxyethyl 5-amino-3-ethyl-1-(4-nitrophenyl)pyrazole-4-carboxylate (PubChem CID 44573860) has the molecular formula C16H20N4O5 and a molecular weight of 348.36 g/mol. Its IUPAC name is 2-ethoxyethyl 5-amino-3-ethyl-1-(4-nitrophenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Name2-ethoxyethyl 5-amino-3-ethyl-1-(4-nitrophenyl)pyrazole-4-carboxylate
PubChem CID44573860
Molecular FormulaC16H20N4O5
Molecular Weight348.36 g/mol
Exact Mass348.14
IUPAC Name2-ethoxyethyl 5-amino-3-ethyl-1-(4-nitrophenyl)pyrazole-4-carboxylate
SMILESCCOCCOC(=O)c1c(CC)nn(-c2ccc([N+](=O)[O-])cc2)c1N
InChIInChI=1S/C16H20N4O5/c1-3-13-14(16(21)25-10-9-24-4-2)15(17)19(18-13)11-5-7-12(8-6-11)20(22)23/h5-8H,3-4,9-10,17H2,1-2H3
InChIKeyZUMKLUNLKDNFGF-UHFFFAOYSA-N
XLogP2.12
TPSA122.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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
ethyl 3,5-dimethyl-1-(4-nitrophenyl)-1H-pyrazole-4-carboxylate
CID 2740643
Methyl 5-amino-3-methyl-1-phenylpyrazole-4-carboxylate
CID 5309817
2-Ethoxyethyl 5-amino-3-ethyl-1-phenylpyrazole-4-carboxylate
CID 44573824
2-Ethoxyethyl 5-amino-1-phenyl-3-propan-2-ylpyrazole-4-carboxylate
CID 44573825
2-Ethoxyethyl 5-amino-1-(4-chlorophenyl)-3-ethylpyrazole-4-carboxylate
CID 44573827
2-Ethoxyethyl 5-amino-1-(4-chlorophenyl)-3-propan-2-ylpyrazole-4-carboxylate
CID 44573828
2-Ethoxyethyl 5-amino-3-methylsulfanyl-1-(4-nitrophenyl)pyrazole-4-carboxylate
CID 44573829
2-Ethoxyethyl 5-amino-1-(4-nitrophenyl)-3-propan-2-ylpyrazole-4-carboxylate
CID 44573933
2-Ethoxyethyl 5-amino-1-(4-methylphenyl)-3-propan-2-ylpyrazole-4-carboxylate
CID 44573935
methyl 5-amino-1-(4-fluorophenyl)-3-methyl-1H-pyrazole-4-carboxylate
CID 20888103
Ethyl 5-amino-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 12660576

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 5-amino-3-ethyl-1-(4-nitrophenyl)pyrazole-4-carboxylate?
The IUPAC name of 2-ethoxyethyl 5-amino-3-ethyl-1-(4-nitrophenyl)pyrazole-4-carboxylate (CID 44573860) is 2-ethoxyethyl 5-amino-3-ethyl-1-(4-nitrophenyl)pyrazole-4-carboxylate.
What is the SMILES notation for 2-ethoxyethyl 5-amino-3-ethyl-1-(4-nitrophenyl)pyrazole-4-carboxylate?
The canonical SMILES for 2-ethoxyethyl 5-amino-3-ethyl-1-(4-nitrophenyl)pyrazole-4-carboxylate is CCOCCOC(=O)c1c(CC)nn(-c2ccc([N+](=O)[O-])cc2)c1N.
What is the InChIKey of 2-ethoxyethyl 5-amino-3-ethyl-1-(4-nitrophenyl)pyrazole-4-carboxylate?
The InChIKey is ZUMKLUNLKDNFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O5/c1-3-13-14(16(21)25-10-9-24-4-2)15(17)19(18-13)11-5-7-12(8-6-11)20(22)23/h5-8H,3-4,9-10,17H2,1-2H3.
What are the key properties of 2-ethoxyethyl 5-amino-3-ethyl-1-(4-nitrophenyl)pyrazole-4-carboxylate?
2-ethoxyethyl 5-amino-3-ethyl-1-(4-nitrophenyl)pyrazole-4-carboxylate has a molecular weight of 348.36 g/mol, XLogP of 2.12, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 5-amino-3-ethyl-1-(4-nitrophenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 44573860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).