5-[(1,5-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl)methyl]-4-nitro-1H-pyrazole

C11H15N3O4 — CID 118270402

IUPAC5-[(1,5-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl)methyl]-4-nitro-1H-pyrazole
SMILESCC1C(Cc2[nH]ncc2[N+](=O)[O-])OCC2(C)OC12
InChIInChI=1S/C11H15N3O4/c1-6-9(17-5-11(2)10(6)18-11)3-7-8(14(15)16)4-12-13-7/h4,6,9-10H,3,5H2,1-2H3,(H,12,13)
InChIKeyVQIAMMXMEUJXLD-UHFFFAOYSA-N
MW253.26 g/mol
LogP1.05
Rot. Bonds3

About 5-[(1,5-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl)methyl]-4-nitro-1H-pyrazole

5-[(1,5-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl)methyl]-4-nitro-1H-pyrazole (PubChem CID 118270402) has the molecular formula C11H15N3O4 and a molecular weight of 253.26 g/mol. Its IUPAC name is 5-[(1,5-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl)methyl]-4-nitro-1H-pyrazole.

Molecular Properties

Compound Name5-[(1,5-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl)methyl]-4-nitro-1H-pyrazole
PubChem CID118270402
Molecular FormulaC11H15N3O4
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Name5-[(1,5-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl)methyl]-4-nitro-1H-pyrazole
SMILESCC1C(Cc2[nH]ncc2[N+](=O)[O-])OCC2(C)OC12
InChIInChI=1S/C11H15N3O4/c1-6-9(17-5-11(2)10(6)18-11)3-7-8(14(15)16)4-12-13-7/h4,6,9-10H,3,5H2,1-2H3,(H,12,13)
InChIKeyVQIAMMXMEUJXLD-UHFFFAOYSA-N
XLogP1.05
TPSA93.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(1,5-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl)methyl]-4-nitro-1H-pyrazole?
The IUPAC name of 5-[(1,5-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl)methyl]-4-nitro-1H-pyrazole (CID 118270402) is 5-[(1,5-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl)methyl]-4-nitro-1H-pyrazole.
What is the SMILES notation for 5-[(1,5-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl)methyl]-4-nitro-1H-pyrazole?
The canonical SMILES for 5-[(1,5-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl)methyl]-4-nitro-1H-pyrazole is CC1C(Cc2[nH]ncc2[N+](=O)[O-])OCC2(C)OC12.
What is the InChIKey of 5-[(1,5-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl)methyl]-4-nitro-1H-pyrazole?
The InChIKey is VQIAMMXMEUJXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4/c1-6-9(17-5-11(2)10(6)18-11)3-7-8(14(15)16)4-12-13-7/h4,6,9-10H,3,5H2,1-2H3,(H,12,13).
What are the key properties of 5-[(1,5-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl)methyl]-4-nitro-1H-pyrazole?
5-[(1,5-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl)methyl]-4-nitro-1H-pyrazole has a molecular weight of 253.26 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,5-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl)methyl]-4-nitro-1H-pyrazole is sourced from PubChem (CID 118270402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).