[1-(2,2-difluoroethyl)-3-propan-2-yloxypyrazol-4-yl]-methoxy-oxoazanium

C9H14F2N3O3+ — CID 145428076

IUPAC[1-(2,2-difluoroethyl)-3-propan-2-yloxypyrazol-4-yl]-methoxy-oxoazanium
SMILESCO[N+](=O)c1cn(CC(F)F)nc1OC(C)C
InChIInChI=1S/C9H14F2N3O3/c1-6(2)17-9-7(14(15)16-3)4-13(12-9)5-8(10)11/h4,6,8H,5H2,1-3H3/q+1
InChIKeyAVZABNMSXXSIIS-UHFFFAOYSA-N
MW250.22 g/mol
LogP1.91
Rot. Bonds6

About [1-(2,2-difluoroethyl)-3-propan-2-yloxypyrazol-4-yl]-methoxy-oxoazanium

[1-(2,2-difluoroethyl)-3-propan-2-yloxypyrazol-4-yl]-methoxy-oxoazanium (PubChem CID 145428076) has the molecular formula C9H14F2N3O3+ and a molecular weight of 250.22 g/mol. Its IUPAC name is [1-(2,2-difluoroethyl)-3-propan-2-yloxypyrazol-4-yl]-methoxy-oxoazanium.

Molecular Properties

Compound Name[1-(2,2-difluoroethyl)-3-propan-2-yloxypyrazol-4-yl]-methoxy-oxoazanium
PubChem CID145428076
Molecular FormulaC9H14F2N3O3+
Molecular Weight250.22 g/mol
Exact Mass250.10
IUPAC Name[1-(2,2-difluoroethyl)-3-propan-2-yloxypyrazol-4-yl]-methoxy-oxoazanium
SMILESCO[N+](=O)c1cn(CC(F)F)nc1OC(C)C
InChIInChI=1S/C9H14F2N3O3/c1-6(2)17-9-7(14(15)16-3)4-13(12-9)5-8(10)11/h4,6,8H,5H2,1-3H3/q+1
InChIKeyAVZABNMSXXSIIS-UHFFFAOYSA-N
XLogP1.91
TPSA56.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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)-3-propan-2-yloxypyrazol-4-yl]-methoxy-oxoazanium?
The IUPAC name of [1-(2,2-difluoroethyl)-3-propan-2-yloxypyrazol-4-yl]-methoxy-oxoazanium (CID 145428076) is [1-(2,2-difluoroethyl)-3-propan-2-yloxypyrazol-4-yl]-methoxy-oxoazanium.
What is the SMILES notation for [1-(2,2-difluoroethyl)-3-propan-2-yloxypyrazol-4-yl]-methoxy-oxoazanium?
The canonical SMILES for [1-(2,2-difluoroethyl)-3-propan-2-yloxypyrazol-4-yl]-methoxy-oxoazanium is CO[N+](=O)c1cn(CC(F)F)nc1OC(C)C.
What is the InChIKey of [1-(2,2-difluoroethyl)-3-propan-2-yloxypyrazol-4-yl]-methoxy-oxoazanium?
The InChIKey is AVZABNMSXXSIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2N3O3/c1-6(2)17-9-7(14(15)16-3)4-13(12-9)5-8(10)11/h4,6,8H,5H2,1-3H3/q+1.
What are the key properties of [1-(2,2-difluoroethyl)-3-propan-2-yloxypyrazol-4-yl]-methoxy-oxoazanium?
[1-(2,2-difluoroethyl)-3-propan-2-yloxypyrazol-4-yl]-methoxy-oxoazanium has a molecular weight of 250.22 g/mol, XLogP of 1.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2-difluoroethyl)-3-propan-2-yloxypyrazol-4-yl]-methoxy-oxoazanium is sourced from PubChem (CID 145428076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).