5-tert-butyl-4-nitro-1H-pyrazole

C7H11N3O2 — CID 1473128

IUPAC5-tert-butyl-4-nitro-1H-pyrazole
SMILESCC(C)(C)c1[nH]ncc1[N+](=O)[O-]
InChIInChI=1S/C7H11N3O2/c1-7(2,3)6-5(10(11)12)4-8-9-6/h4H,1-3H3,(H,8,9)
InChIKeyZGZXLSKQZBZQOF-UHFFFAOYSA-N
MW169.18 g/mol
LogP1.62
Rot. Bonds1

About 5-tert-butyl-4-nitro-1H-pyrazole

5-tert-butyl-4-nitro-1H-pyrazole (PubChem CID 1473128) has the molecular formula C7H11N3O2 and a molecular weight of 169.18 g/mol. Its IUPAC name is 5-tert-butyl-4-nitro-1H-pyrazole.

Molecular Properties

Compound Name5-tert-butyl-4-nitro-1H-pyrazole
PubChem CID1473128
Molecular FormulaC7H11N3O2
Molecular Weight169.18 g/mol
Exact Mass169.09
IUPAC Name5-tert-butyl-4-nitro-1H-pyrazole
SMILESCC(C)(C)c1[nH]ncc1[N+](=O)[O-]
InChIInChI=1S/C7H11N3O2/c1-7(2,3)6-5(10(11)12)4-8-9-6/h4H,1-3H3,(H,8,9)
InChIKeyZGZXLSKQZBZQOF-UHFFFAOYSA-N
XLogP1.62
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 51.62
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 5-tert-butyl-4-nitro-1H-pyrazole?
The IUPAC name of 5-tert-butyl-4-nitro-1H-pyrazole (CID 1473128) is 5-tert-butyl-4-nitro-1H-pyrazole.
What is the SMILES notation for 5-tert-butyl-4-nitro-1H-pyrazole?
The canonical SMILES for 5-tert-butyl-4-nitro-1H-pyrazole is CC(C)(C)c1[nH]ncc1[N+](=O)[O-].
What is the InChIKey of 5-tert-butyl-4-nitro-1H-pyrazole?
The InChIKey is ZGZXLSKQZBZQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2/c1-7(2,3)6-5(10(11)12)4-8-9-6/h4H,1-3H3,(H,8,9).
What are the key properties of 5-tert-butyl-4-nitro-1H-pyrazole?
5-tert-butyl-4-nitro-1H-pyrazole has a molecular weight of 169.18 g/mol, XLogP of 1.62, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-4-nitro-1H-pyrazole is sourced from PubChem (CID 1473128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).