1-tert-butyl-3-(difluoromethyl)-4-nitropyrazole

C8H11F2N3O2 — CID 122515536

IUPAC1-tert-butyl-3-(difluoromethyl)-4-nitropyrazole
SMILESCC(C)(C)n1cc([N+](=O)[O-])c(C(F)F)n1
InChIInChI=1S/C8H11F2N3O2/c1-8(2,3)12-4-5(13(14)15)6(11-12)7(9)10/h4,7H,1-3H3
InChIKeyWZITXPKQGJGGLC-UHFFFAOYSA-N
MW219.19 g/mol
LogP2.48
Rot. Bonds2

About 1-tert-butyl-3-(difluoromethyl)-4-nitropyrazole

1-tert-butyl-3-(difluoromethyl)-4-nitropyrazole (PubChem CID 122515536) has the molecular formula C8H11F2N3O2 and a molecular weight of 219.19 g/mol. Its IUPAC name is 1-tert-butyl-3-(difluoromethyl)-4-nitropyrazole.

Molecular Properties

Compound Name1-tert-butyl-3-(difluoromethyl)-4-nitropyrazole
PubChem CID122515536
Molecular FormulaC8H11F2N3O2
Molecular Weight219.19 g/mol
Exact Mass219.08
IUPAC Name1-tert-butyl-3-(difluoromethyl)-4-nitropyrazole
SMILESCC(C)(C)n1cc([N+](=O)[O-])c(C(F)F)n1
InChIInChI=1S/C8H11F2N3O2/c1-8(2,3)12-4-5(13(14)15)6(11-12)7(9)10/h4,7H,1-3H3
InChIKeyWZITXPKQGJGGLC-UHFFFAOYSA-N
XLogP2.48
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.19
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-tert-butyl-3-(difluoromethyl)-4-nitropyrazole?
The IUPAC name of 1-tert-butyl-3-(difluoromethyl)-4-nitropyrazole (CID 122515536) is 1-tert-butyl-3-(difluoromethyl)-4-nitropyrazole.
What is the SMILES notation for 1-tert-butyl-3-(difluoromethyl)-4-nitropyrazole?
The canonical SMILES for 1-tert-butyl-3-(difluoromethyl)-4-nitropyrazole is CC(C)(C)n1cc([N+](=O)[O-])c(C(F)F)n1.
What is the InChIKey of 1-tert-butyl-3-(difluoromethyl)-4-nitropyrazole?
The InChIKey is WZITXPKQGJGGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2N3O2/c1-8(2,3)12-4-5(13(14)15)6(11-12)7(9)10/h4,7H,1-3H3.
What are the key properties of 1-tert-butyl-3-(difluoromethyl)-4-nitropyrazole?
1-tert-butyl-3-(difluoromethyl)-4-nitropyrazole has a molecular weight of 219.19 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(difluoromethyl)-4-nitropyrazole is sourced from PubChem (CID 122515536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).