1-(2,2-difluoroethyl)-4-nitro-3-propan-2-yloxypyrazole

C8H11F2N3O3 — CID 146569391

IUPAC1-(2,2-difluoroethyl)-4-nitro-3-propan-2-yloxypyrazole
SMILESCC(C)Oc1nn(CC(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C8H11F2N3O3/c1-5(2)16-8-6(13(14)15)3-12(11-8)4-7(9)10/h3,5,7H,4H2,1-2H3
InChIKeyGBCVWOIJOBMUSM-UHFFFAOYSA-N
MW235.19 g/mol
LogP1.84
Rot. Bonds5

About 1-(2,2-difluoroethyl)-4-nitro-3-propan-2-yloxypyrazole

1-(2,2-difluoroethyl)-4-nitro-3-propan-2-yloxypyrazole (PubChem CID 146569391) has the molecular formula C8H11F2N3O3 and a molecular weight of 235.19 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-4-nitro-3-propan-2-yloxypyrazole.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-4-nitro-3-propan-2-yloxypyrazole
PubChem CID146569391
Molecular FormulaC8H11F2N3O3
Molecular Weight235.19 g/mol
Exact Mass235.08
IUPAC Name1-(2,2-difluoroethyl)-4-nitro-3-propan-2-yloxypyrazole
SMILESCC(C)Oc1nn(CC(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C8H11F2N3O3/c1-5(2)16-8-6(13(14)15)3-12(11-8)4-7(9)10/h3,5,7H,4H2,1-2H3
InChIKeyGBCVWOIJOBMUSM-UHFFFAOYSA-N
XLogP1.84
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.19
LogP ≤ 51.84
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 1-(2,2-difluoroethyl)-4-nitro-3-propan-2-yloxypyrazole?
The IUPAC name of 1-(2,2-difluoroethyl)-4-nitro-3-propan-2-yloxypyrazole (CID 146569391) is 1-(2,2-difluoroethyl)-4-nitro-3-propan-2-yloxypyrazole.
What is the SMILES notation for 1-(2,2-difluoroethyl)-4-nitro-3-propan-2-yloxypyrazole?
The canonical SMILES for 1-(2,2-difluoroethyl)-4-nitro-3-propan-2-yloxypyrazole is CC(C)Oc1nn(CC(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 1-(2,2-difluoroethyl)-4-nitro-3-propan-2-yloxypyrazole?
The InChIKey is GBCVWOIJOBMUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2N3O3/c1-5(2)16-8-6(13(14)15)3-12(11-8)4-7(9)10/h3,5,7H,4H2,1-2H3.
What are the key properties of 1-(2,2-difluoroethyl)-4-nitro-3-propan-2-yloxypyrazole?
1-(2,2-difluoroethyl)-4-nitro-3-propan-2-yloxypyrazole has a molecular weight of 235.19 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-4-nitro-3-propan-2-yloxypyrazole is sourced from PubChem (CID 146569391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).