2-ethoxyethyl 5-amino-1-(4-nitrophenyl)-3-propan-2-ylpyrazole-4-carboxylate

C17H22N4O5 — CID 44573933

IUPAC2-ethoxyethyl 5-amino-1-(4-nitrophenyl)-3-propan-2-ylpyrazole-4-carboxylate
SMILESCCOCCOC(=O)c1c(C(C)C)nn(-c2ccc([N+](=O)[O-])cc2)c1N
InChIInChI=1S/C17H22N4O5/c1-4-25-9-10-26-17(22)14-15(11(2)3)19-20(16(14)18)12-5-7-13(8-6-12)21(23)24/h5-8,11H,4,9-10,18H2,1-3H3
InChIKeyYHVKHYBPWNTSBZ-UHFFFAOYSA-N
MW362.39 g/mol
LogP2.68
Rot. Bonds8

About 2-ethoxyethyl 5-amino-1-(4-nitrophenyl)-3-propan-2-ylpyrazole-4-carboxylate

2-ethoxyethyl 5-amino-1-(4-nitrophenyl)-3-propan-2-ylpyrazole-4-carboxylate (PubChem CID 44573933) has the molecular formula C17H22N4O5 and a molecular weight of 362.39 g/mol. Its IUPAC name is 2-ethoxyethyl 5-amino-1-(4-nitrophenyl)-3-propan-2-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Name2-ethoxyethyl 5-amino-1-(4-nitrophenyl)-3-propan-2-ylpyrazole-4-carboxylate
PubChem CID44573933
Molecular FormulaC17H22N4O5
Molecular Weight362.39 g/mol
Exact Mass362.16
IUPAC Name2-ethoxyethyl 5-amino-1-(4-nitrophenyl)-3-propan-2-ylpyrazole-4-carboxylate
SMILESCCOCCOC(=O)c1c(C(C)C)nn(-c2ccc([N+](=O)[O-])cc2)c1N
InChIInChI=1S/C17H22N4O5/c1-4-25-9-10-26-17(22)14-15(11(2)3)19-20(16(14)18)12-5-7-13(8-6-12)21(23)24/h5-8,11H,4,9-10,18H2,1-3H3
InChIKeyYHVKHYBPWNTSBZ-UHFFFAOYSA-N
XLogP2.68
TPSA122.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.68
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 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-3-ethyl-1-(4-nitrophenyl)pyrazole-4-carboxylate
CID 44573860
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
Methyl 5-amino-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 21794908

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 5-amino-1-(4-nitrophenyl)-3-propan-2-ylpyrazole-4-carboxylate?
The IUPAC name of 2-ethoxyethyl 5-amino-1-(4-nitrophenyl)-3-propan-2-ylpyrazole-4-carboxylate (CID 44573933) is 2-ethoxyethyl 5-amino-1-(4-nitrophenyl)-3-propan-2-ylpyrazole-4-carboxylate.
What is the SMILES notation for 2-ethoxyethyl 5-amino-1-(4-nitrophenyl)-3-propan-2-ylpyrazole-4-carboxylate?
The canonical SMILES for 2-ethoxyethyl 5-amino-1-(4-nitrophenyl)-3-propan-2-ylpyrazole-4-carboxylate is CCOCCOC(=O)c1c(C(C)C)nn(-c2ccc([N+](=O)[O-])cc2)c1N.
What is the InChIKey of 2-ethoxyethyl 5-amino-1-(4-nitrophenyl)-3-propan-2-ylpyrazole-4-carboxylate?
The InChIKey is YHVKHYBPWNTSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O5/c1-4-25-9-10-26-17(22)14-15(11(2)3)19-20(16(14)18)12-5-7-13(8-6-12)21(23)24/h5-8,11H,4,9-10,18H2,1-3H3.
What are the key properties of 2-ethoxyethyl 5-amino-1-(4-nitrophenyl)-3-propan-2-ylpyrazole-4-carboxylate?
2-ethoxyethyl 5-amino-1-(4-nitrophenyl)-3-propan-2-ylpyrazole-4-carboxylate has a molecular weight of 362.39 g/mol, XLogP of 2.68, 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-1-(4-nitrophenyl)-3-propan-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 44573933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).