4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)oxy]butan-2-imine

C8H12N4O3 — CID 155397826

IUPAC4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)oxy]butan-2-imine
SMILES[H]/N=C(\C)CCOc1n[nH]c(C)c1[N+](=O)[O-]
InChIInChI=1S/C8H12N4O3/c1-5(9)3-4-15-8-7(12(13)14)6(2)10-11-8/h9H,3-4H2,1-2H3,(H,10,11)/b9-5+
InChIKeyCDSJXHCDAJGKFH-WEVVVXLNSA-N
MW212.21 g/mol
LogP1.43
Rot. Bonds5

About 4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)oxy]butan-2-imine

4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)oxy]butan-2-imine (PubChem CID 155397826) has the molecular formula C8H12N4O3 and a molecular weight of 212.21 g/mol. Its IUPAC name is 4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)oxy]butan-2-imine.

Molecular Properties

Compound Name4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)oxy]butan-2-imine
PubChem CID155397826
Molecular FormulaC8H12N4O3
Molecular Weight212.21 g/mol
Exact Mass212.09
IUPAC Name4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)oxy]butan-2-imine
SMILES[H]/N=C(\C)CCOc1n[nH]c(C)c1[N+](=O)[O-]
InChIInChI=1S/C8H12N4O3/c1-5(9)3-4-15-8-7(12(13)14)6(2)10-11-8/h9H,3-4H2,1-2H3,(H,10,11)/b9-5+
InChIKeyCDSJXHCDAJGKFH-WEVVVXLNSA-N
XLogP1.43
TPSA104.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)oxy]butan-2-imine?
The IUPAC name of 4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)oxy]butan-2-imine (CID 155397826) is 4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)oxy]butan-2-imine.
What is the SMILES notation for 4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)oxy]butan-2-imine?
The canonical SMILES for 4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)oxy]butan-2-imine is [H]/N=C(\C)CCOc1n[nH]c(C)c1[N+](=O)[O-].
What is the InChIKey of 4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)oxy]butan-2-imine?
The InChIKey is CDSJXHCDAJGKFH-WEVVVXLNSA-N. The full InChI is InChI=1S/C8H12N4O3/c1-5(9)3-4-15-8-7(12(13)14)6(2)10-11-8/h9H,3-4H2,1-2H3,(H,10,11)/b9-5+.
What are the key properties of 4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)oxy]butan-2-imine?
4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)oxy]butan-2-imine has a molecular weight of 212.21 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-4-nitro-1H-pyrazol-3-yl)oxy]butan-2-imine is sourced from PubChem (CID 155397826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).