3,5-ditert-butyl-4-nitro-1H-pyrazole

C11H19N3O2 — CID 23279517

IUPAC3,5-ditert-butyl-4-nitro-1H-pyrazole
SMILESCC(C)(C)c1n[nH]c(C(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C11H19N3O2/c1-10(2,3)8-7(14(15)16)9(13-12-8)11(4,5)6/h1-6H3,(H,12,13)
InChIKeyWXSFVYTXNDJNBP-UHFFFAOYSA-N
MW225.29 g/mol
LogP2.91
Rot. Bonds1

About 3,5-ditert-butyl-4-nitro-1H-pyrazole

3,5-ditert-butyl-4-nitro-1H-pyrazole (PubChem CID 23279517) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is 3,5-ditert-butyl-4-nitro-1H-pyrazole.

Molecular Properties

Compound Name3,5-ditert-butyl-4-nitro-1H-pyrazole
PubChem CID23279517
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Name3,5-ditert-butyl-4-nitro-1H-pyrazole
SMILESCC(C)(C)c1n[nH]c(C(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C11H19N3O2/c1-10(2,3)8-7(14(15)16)9(13-12-8)11(4,5)6/h1-6H3,(H,12,13)
InChIKeyWXSFVYTXNDJNBP-UHFFFAOYSA-N
XLogP2.91
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3,5-ditert-butyl-4-nitro-1H-pyrazole?
The IUPAC name of 3,5-ditert-butyl-4-nitro-1H-pyrazole (CID 23279517) is 3,5-ditert-butyl-4-nitro-1H-pyrazole.
What is the SMILES notation for 3,5-ditert-butyl-4-nitro-1H-pyrazole?
The canonical SMILES for 3,5-ditert-butyl-4-nitro-1H-pyrazole is CC(C)(C)c1n[nH]c(C(C)(C)C)c1[N+](=O)[O-].
What is the InChIKey of 3,5-ditert-butyl-4-nitro-1H-pyrazole?
The InChIKey is WXSFVYTXNDJNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-10(2,3)8-7(14(15)16)9(13-12-8)11(4,5)6/h1-6H3,(H,12,13).
What are the key properties of 3,5-ditert-butyl-4-nitro-1H-pyrazole?
3,5-ditert-butyl-4-nitro-1H-pyrazole has a molecular weight of 225.29 g/mol, XLogP of 2.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-4-nitro-1H-pyrazole is sourced from PubChem (CID 23279517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).