4-nitro-3-propan-2-yloxy-1-(2,2,2-trifluoroethyl)pyrazole

C8H10F3N3O3 — CID 166513293

IUPAC4-nitro-3-propan-2-yloxy-1-(2,2,2-trifluoroethyl)pyrazole
SMILESCC(C)Oc1nn(CC(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C8H10F3N3O3/c1-5(2)17-7-6(14(15)16)3-13(12-7)4-8(9,10)11/h3,5H,4H2,1-2H3
InChIKeyWOXKTJLBKRHGQM-UHFFFAOYSA-N
MW253.18 g/mol
LogP2.14
Rot. Bonds4

About 4-nitro-3-propan-2-yloxy-1-(2,2,2-trifluoroethyl)pyrazole

4-nitro-3-propan-2-yloxy-1-(2,2,2-trifluoroethyl)pyrazole (PubChem CID 166513293) has the molecular formula C8H10F3N3O3 and a molecular weight of 253.18 g/mol. Its IUPAC name is 4-nitro-3-propan-2-yloxy-1-(2,2,2-trifluoroethyl)pyrazole.

Molecular Properties

Compound Name4-nitro-3-propan-2-yloxy-1-(2,2,2-trifluoroethyl)pyrazole
PubChem CID166513293
Molecular FormulaC8H10F3N3O3
Molecular Weight253.18 g/mol
Exact Mass253.07
IUPAC Name4-nitro-3-propan-2-yloxy-1-(2,2,2-trifluoroethyl)pyrazole
SMILESCC(C)Oc1nn(CC(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C8H10F3N3O3/c1-5(2)17-7-6(14(15)16)3-13(12-7)4-8(9,10)11/h3,5H,4H2,1-2H3
InChIKeyWOXKTJLBKRHGQM-UHFFFAOYSA-N
XLogP2.14
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.18
LogP ≤ 52.14
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-nitro-3-propan-2-yloxy-1-(2,2,2-trifluoroethyl)pyrazole?
The IUPAC name of 4-nitro-3-propan-2-yloxy-1-(2,2,2-trifluoroethyl)pyrazole (CID 166513293) is 4-nitro-3-propan-2-yloxy-1-(2,2,2-trifluoroethyl)pyrazole.
What is the SMILES notation for 4-nitro-3-propan-2-yloxy-1-(2,2,2-trifluoroethyl)pyrazole?
The canonical SMILES for 4-nitro-3-propan-2-yloxy-1-(2,2,2-trifluoroethyl)pyrazole is CC(C)Oc1nn(CC(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 4-nitro-3-propan-2-yloxy-1-(2,2,2-trifluoroethyl)pyrazole?
The InChIKey is WOXKTJLBKRHGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O3/c1-5(2)17-7-6(14(15)16)3-13(12-7)4-8(9,10)11/h3,5H,4H2,1-2H3.
What are the key properties of 4-nitro-3-propan-2-yloxy-1-(2,2,2-trifluoroethyl)pyrazole?
4-nitro-3-propan-2-yloxy-1-(2,2,2-trifluoroethyl)pyrazole has a molecular weight of 253.18 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-3-propan-2-yloxy-1-(2,2,2-trifluoroethyl)pyrazole is sourced from PubChem (CID 166513293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).