1-methyl-4-nitro-3-(1,1,1-trifluoropropan-2-yloxy)pyrazole

C7H8F3N3O3 — CID 166513265

IUPAC1-methyl-4-nitro-3-(1,1,1-trifluoropropan-2-yloxy)pyrazole
SMILESCC(Oc1nn(C)cc1[N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C7H8F3N3O3/c1-4(7(8,9)10)16-6-5(13(14)15)3-12(2)11-6/h3-4H,1-2H3
InChIKeyBQCHZAKNSPJGBB-UHFFFAOYSA-N
MW239.15 g/mol
LogP1.66
Rot. Bonds3

About 1-methyl-4-nitro-3-(1,1,1-trifluoropropan-2-yloxy)pyrazole

1-methyl-4-nitro-3-(1,1,1-trifluoropropan-2-yloxy)pyrazole (PubChem CID 166513265) has the molecular formula C7H8F3N3O3 and a molecular weight of 239.15 g/mol. Its IUPAC name is 1-methyl-4-nitro-3-(1,1,1-trifluoropropan-2-yloxy)pyrazole.

Molecular Properties

Compound Name1-methyl-4-nitro-3-(1,1,1-trifluoropropan-2-yloxy)pyrazole
PubChem CID166513265
Molecular FormulaC7H8F3N3O3
Molecular Weight239.15 g/mol
Exact Mass239.05
IUPAC Name1-methyl-4-nitro-3-(1,1,1-trifluoropropan-2-yloxy)pyrazole
SMILESCC(Oc1nn(C)cc1[N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C7H8F3N3O3/c1-4(7(8,9)10)16-6-5(13(14)15)3-12(2)11-6/h3-4H,1-2H3
InChIKeyBQCHZAKNSPJGBB-UHFFFAOYSA-N
XLogP1.66
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.15
LogP ≤ 51.66
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'}

Analyze 1-methyl-4-nitro-3-(1,1,1-trifluoropropan-2-yloxy)pyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-nitro-3-(1,1,1-trifluoropropan-2-yloxy)pyrazole?
The IUPAC name of 1-methyl-4-nitro-3-(1,1,1-trifluoropropan-2-yloxy)pyrazole (CID 166513265) is 1-methyl-4-nitro-3-(1,1,1-trifluoropropan-2-yloxy)pyrazole.
What is the SMILES notation for 1-methyl-4-nitro-3-(1,1,1-trifluoropropan-2-yloxy)pyrazole?
The canonical SMILES for 1-methyl-4-nitro-3-(1,1,1-trifluoropropan-2-yloxy)pyrazole is CC(Oc1nn(C)cc1[N+](=O)[O-])C(F)(F)F.
What is the InChIKey of 1-methyl-4-nitro-3-(1,1,1-trifluoropropan-2-yloxy)pyrazole?
The InChIKey is BQCHZAKNSPJGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3O3/c1-4(7(8,9)10)16-6-5(13(14)15)3-12(2)11-6/h3-4H,1-2H3.
What are the key properties of 1-methyl-4-nitro-3-(1,1,1-trifluoropropan-2-yloxy)pyrazole?
1-methyl-4-nitro-3-(1,1,1-trifluoropropan-2-yloxy)pyrazole has a molecular weight of 239.15 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-nitro-3-(1,1,1-trifluoropropan-2-yloxy)pyrazole is sourced from PubChem (CID 166513265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).