1-tert-butyl-4-nitro-3-(trifluoromethyl)pyrazole

C8H10F3N3O2 — CID 122516573

IUPAC1-tert-butyl-4-nitro-3-(trifluoromethyl)pyrazole
SMILESCC(C)(C)n1cc([N+](=O)[O-])c(C(F)(F)F)n1
InChIInChI=1S/C8H10F3N3O2/c1-7(2,3)13-4-5(14(15)16)6(12-13)8(9,10)11/h4H,1-3H3
InChIKeyBAILQAQIGZURLU-UHFFFAOYSA-N
MW237.18 g/mol
LogP2.57
Rot. Bonds1

About 1-tert-butyl-4-nitro-3-(trifluoromethyl)pyrazole

1-tert-butyl-4-nitro-3-(trifluoromethyl)pyrazole (PubChem CID 122516573) has the molecular formula C8H10F3N3O2 and a molecular weight of 237.18 g/mol. Its IUPAC name is 1-tert-butyl-4-nitro-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-tert-butyl-4-nitro-3-(trifluoromethyl)pyrazole
PubChem CID122516573
Molecular FormulaC8H10F3N3O2
Molecular Weight237.18 g/mol
Exact Mass237.07
IUPAC Name1-tert-butyl-4-nitro-3-(trifluoromethyl)pyrazole
SMILESCC(C)(C)n1cc([N+](=O)[O-])c(C(F)(F)F)n1
InChIInChI=1S/C8H10F3N3O2/c1-7(2,3)13-4-5(14(15)16)6(12-13)8(9,10)11/h4H,1-3H3
InChIKeyBAILQAQIGZURLU-UHFFFAOYSA-N
XLogP2.57
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.18
LogP ≤ 52.57
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-4-nitro-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-tert-butyl-4-nitro-3-(trifluoromethyl)pyrazole (CID 122516573) is 1-tert-butyl-4-nitro-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-tert-butyl-4-nitro-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-tert-butyl-4-nitro-3-(trifluoromethyl)pyrazole is CC(C)(C)n1cc([N+](=O)[O-])c(C(F)(F)F)n1.
What is the InChIKey of 1-tert-butyl-4-nitro-3-(trifluoromethyl)pyrazole?
The InChIKey is BAILQAQIGZURLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O2/c1-7(2,3)13-4-5(14(15)16)6(12-13)8(9,10)11/h4H,1-3H3.
What are the key properties of 1-tert-butyl-4-nitro-3-(trifluoromethyl)pyrazole?
1-tert-butyl-4-nitro-3-(trifluoromethyl)pyrazole has a molecular weight of 237.18 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-nitro-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 122516573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).