5-[(3-ethyl-4-nitrophenoxy)methyl]-3H-pyrazole;2-ethyl-1-nitro-4-prop-2-ynoxybenzene

C23H24N4O6 — CID 157174600

IUPAC5-[(3-ethyl-4-nitrophenoxy)methyl]-3H-pyrazole;2-ethyl-1-nitro-4-prop-2-ynoxybenzene
SMILESC#CCOc1ccc([N+](=O)[O-])c(CC)c1.CCc1cc(OCC2=CCN=N2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O3.C11H11NO3/c1-2-9-7-11(3-4-12(9)15(16)17)18-8-10-5-6-13-14-10;1-3-7-15-10-5-6-11(12(13)14)9(4-2)8-10/h3-5,7H,2,6,8H2,1H3;1,5-6,8H,4,7H2,2H3
InChIKeyANWAJGFBLWBYBC-UHFFFAOYSA-N
MW452.47 g/mol
LogP5.05
Rot. Bonds9

About 5-[(3-ethyl-4-nitrophenoxy)methyl]-3H-pyrazole;2-ethyl-1-nitro-4-prop-2-ynoxybenzene

5-[(3-ethyl-4-nitrophenoxy)methyl]-3H-pyrazole;2-ethyl-1-nitro-4-prop-2-ynoxybenzene (PubChem CID 157174600) has the molecular formula C23H24N4O6 and a molecular weight of 452.47 g/mol. Its IUPAC name is 5-[(3-ethyl-4-nitrophenoxy)methyl]-3H-pyrazole;2-ethyl-1-nitro-4-prop-2-ynoxybenzene.

Molecular Properties

Compound Name5-[(3-ethyl-4-nitrophenoxy)methyl]-3H-pyrazole;2-ethyl-1-nitro-4-prop-2-ynoxybenzene
PubChem CID157174600
Molecular FormulaC23H24N4O6
Molecular Weight452.47 g/mol
Exact Mass452.17
IUPAC Name5-[(3-ethyl-4-nitrophenoxy)methyl]-3H-pyrazole;2-ethyl-1-nitro-4-prop-2-ynoxybenzene
SMILESC#CCOc1ccc([N+](=O)[O-])c(CC)c1.CCc1cc(OCC2=CCN=N2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O3.C11H11NO3/c1-2-9-7-11(3-4-12(9)15(16)17)18-8-10-5-6-13-14-10;1-3-7-15-10-5-6-11(12(13)14)9(4-2)8-10/h3-5,7H,2,6,8H2,1H3;1,5-6,8H,4,7H2,2H3
InChIKeyANWAJGFBLWBYBC-UHFFFAOYSA-N
XLogP5.05
TPSA129.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.47
LogP ≤ 55.05
H-Bond Donors ≤ 50
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethyl-4-nitrophenoxy)methyl]-3H-pyrazole;2-ethyl-1-nitro-4-prop-2-ynoxybenzene?
The IUPAC name of 5-[(3-ethyl-4-nitrophenoxy)methyl]-3H-pyrazole;2-ethyl-1-nitro-4-prop-2-ynoxybenzene (CID 157174600) is 5-[(3-ethyl-4-nitrophenoxy)methyl]-3H-pyrazole;2-ethyl-1-nitro-4-prop-2-ynoxybenzene.
What is the SMILES notation for 5-[(3-ethyl-4-nitrophenoxy)methyl]-3H-pyrazole;2-ethyl-1-nitro-4-prop-2-ynoxybenzene?
The canonical SMILES for 5-[(3-ethyl-4-nitrophenoxy)methyl]-3H-pyrazole;2-ethyl-1-nitro-4-prop-2-ynoxybenzene is C#CCOc1ccc([N+](=O)[O-])c(CC)c1.CCc1cc(OCC2=CCN=N2)ccc1[N+](=O)[O-].
What is the InChIKey of 5-[(3-ethyl-4-nitrophenoxy)methyl]-3H-pyrazole;2-ethyl-1-nitro-4-prop-2-ynoxybenzene?
The InChIKey is ANWAJGFBLWBYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3.C11H11NO3/c1-2-9-7-11(3-4-12(9)15(16)17)18-8-10-5-6-13-14-10;1-3-7-15-10-5-6-11(12(13)14)9(4-2)8-10/h3-5,7H,2,6,8H2,1H3;1,5-6,8H,4,7H2,2H3.
What are the key properties of 5-[(3-ethyl-4-nitrophenoxy)methyl]-3H-pyrazole;2-ethyl-1-nitro-4-prop-2-ynoxybenzene?
5-[(3-ethyl-4-nitrophenoxy)methyl]-3H-pyrazole;2-ethyl-1-nitro-4-prop-2-ynoxybenzene has a molecular weight of 452.47 g/mol, XLogP of 5.05, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethyl-4-nitrophenoxy)methyl]-3H-pyrazole;2-ethyl-1-nitro-4-prop-2-ynoxybenzene is sourced from PubChem (CID 157174600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).