4-nitro-1-(2,2,6,6-tetramethyloxan-4-yl)pyrazole

C12H19N3O3 — CID 118466935

IUPAC4-nitro-1-(2,2,6,6-tetramethyloxan-4-yl)pyrazole
SMILESCC1(C)CC(n2cc([N+](=O)[O-])cn2)CC(C)(C)O1
InChIInChI=1S/C12H19N3O3/c1-11(2)5-9(6-12(3,4)18-11)14-8-10(7-13-14)15(16)17/h7-9H,5-6H2,1-4H3
InChIKeyKHVMMODFZINASE-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.70
Rot. Bonds2

About 4-nitro-1-(2,2,6,6-tetramethyloxan-4-yl)pyrazole

4-nitro-1-(2,2,6,6-tetramethyloxan-4-yl)pyrazole (PubChem CID 118466935) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 4-nitro-1-(2,2,6,6-tetramethyloxan-4-yl)pyrazole.

Molecular Properties

Compound Name4-nitro-1-(2,2,6,6-tetramethyloxan-4-yl)pyrazole
PubChem CID118466935
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name4-nitro-1-(2,2,6,6-tetramethyloxan-4-yl)pyrazole
SMILESCC1(C)CC(n2cc([N+](=O)[O-])cn2)CC(C)(C)O1
InChIInChI=1S/C12H19N3O3/c1-11(2)5-9(6-12(3,4)18-11)14-8-10(7-13-14)15(16)17/h7-9H,5-6H2,1-4H3
InChIKeyKHVMMODFZINASE-UHFFFAOYSA-N
XLogP2.70
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.70
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-nitro-1-(2,2,6,6-tetramethyloxan-4-yl)pyrazole?
The IUPAC name of 4-nitro-1-(2,2,6,6-tetramethyloxan-4-yl)pyrazole (CID 118466935) is 4-nitro-1-(2,2,6,6-tetramethyloxan-4-yl)pyrazole.
What is the SMILES notation for 4-nitro-1-(2,2,6,6-tetramethyloxan-4-yl)pyrazole?
The canonical SMILES for 4-nitro-1-(2,2,6,6-tetramethyloxan-4-yl)pyrazole is CC1(C)CC(n2cc([N+](=O)[O-])cn2)CC(C)(C)O1.
What is the InChIKey of 4-nitro-1-(2,2,6,6-tetramethyloxan-4-yl)pyrazole?
The InChIKey is KHVMMODFZINASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-11(2)5-9(6-12(3,4)18-11)14-8-10(7-13-14)15(16)17/h7-9H,5-6H2,1-4H3.
What are the key properties of 4-nitro-1-(2,2,6,6-tetramethyloxan-4-yl)pyrazole?
4-nitro-1-(2,2,6,6-tetramethyloxan-4-yl)pyrazole has a molecular weight of 253.30 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1-(2,2,6,6-tetramethyloxan-4-yl)pyrazole is sourced from PubChem (CID 118466935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).