1-(1,1-difluoropropan-2-yl)-4-nitro-3-(oxetan-3-yloxy)pyrazole

C9H11F2N3O4 — CID 166513289

IUPAC1-(1,1-difluoropropan-2-yl)-4-nitro-3-(oxetan-3-yloxy)pyrazole
SMILESCC(C(F)F)n1cc([N+](=O)[O-])c(OC2COC2)n1
InChIInChI=1S/C9H11F2N3O4/c1-5(8(10)11)13-2-7(14(15)16)9(12-13)18-6-3-17-4-6/h2,5-6,8H,3-4H2,1H3
InChIKeyYNRPHBSEUOSYIS-UHFFFAOYSA-N
MW263.20 g/mol
LogP1.39
Rot. Bonds5

About 1-(1,1-difluoropropan-2-yl)-4-nitro-3-(oxetan-3-yloxy)pyrazole

1-(1,1-difluoropropan-2-yl)-4-nitro-3-(oxetan-3-yloxy)pyrazole (PubChem CID 166513289) has the molecular formula C9H11F2N3O4 and a molecular weight of 263.20 g/mol. Its IUPAC name is 1-(1,1-difluoropropan-2-yl)-4-nitro-3-(oxetan-3-yloxy)pyrazole.

Molecular Properties

Compound Name1-(1,1-difluoropropan-2-yl)-4-nitro-3-(oxetan-3-yloxy)pyrazole
PubChem CID166513289
Molecular FormulaC9H11F2N3O4
Molecular Weight263.20 g/mol
Exact Mass263.07
IUPAC Name1-(1,1-difluoropropan-2-yl)-4-nitro-3-(oxetan-3-yloxy)pyrazole
SMILESCC(C(F)F)n1cc([N+](=O)[O-])c(OC2COC2)n1
InChIInChI=1S/C9H11F2N3O4/c1-5(8(10)11)13-2-7(14(15)16)9(12-13)18-6-3-17-4-6/h2,5-6,8H,3-4H2,1H3
InChIKeyYNRPHBSEUOSYIS-UHFFFAOYSA-N
XLogP1.39
TPSA79.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.20
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(1,1-difluoropropan-2-yl)-4-nitro-3-(oxetan-3-yloxy)pyrazole?
The IUPAC name of 1-(1,1-difluoropropan-2-yl)-4-nitro-3-(oxetan-3-yloxy)pyrazole (CID 166513289) is 1-(1,1-difluoropropan-2-yl)-4-nitro-3-(oxetan-3-yloxy)pyrazole.
What is the SMILES notation for 1-(1,1-difluoropropan-2-yl)-4-nitro-3-(oxetan-3-yloxy)pyrazole?
The canonical SMILES for 1-(1,1-difluoropropan-2-yl)-4-nitro-3-(oxetan-3-yloxy)pyrazole is CC(C(F)F)n1cc([N+](=O)[O-])c(OC2COC2)n1.
What is the InChIKey of 1-(1,1-difluoropropan-2-yl)-4-nitro-3-(oxetan-3-yloxy)pyrazole?
The InChIKey is YNRPHBSEUOSYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2N3O4/c1-5(8(10)11)13-2-7(14(15)16)9(12-13)18-6-3-17-4-6/h2,5-6,8H,3-4H2,1H3.
What are the key properties of 1-(1,1-difluoropropan-2-yl)-4-nitro-3-(oxetan-3-yloxy)pyrazole?
1-(1,1-difluoropropan-2-yl)-4-nitro-3-(oxetan-3-yloxy)pyrazole has a molecular weight of 263.20 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-difluoropropan-2-yl)-4-nitro-3-(oxetan-3-yloxy)pyrazole is sourced from PubChem (CID 166513289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).