[3-cyclopropyloxy-1-(2,2-difluoroethyl)pyrazol-4-yl]-methoxyazanium

C9H14F2N3O2+ — CID 145427880

IUPAC[3-cyclopropyloxy-1-(2,2-difluoroethyl)pyrazol-4-yl]-methoxyazanium
SMILESCO[NH2+]c1cn(CC(F)F)nc1OC1CC1
InChIInChI=1S/C9H13F2N3O2/c1-15-13-7-4-14(5-8(10)11)12-9(7)16-6-2-3-6/h4,6,8,13H,2-3,5H2,1H3/p+1
InChIKeyMAVFQKVETRXZLU-UHFFFAOYSA-O
MW234.23 g/mol
LogP0.45
Rot. Bonds6

About [3-cyclopropyloxy-1-(2,2-difluoroethyl)pyrazol-4-yl]-methoxyazanium

[3-cyclopropyloxy-1-(2,2-difluoroethyl)pyrazol-4-yl]-methoxyazanium (PubChem CID 145427880) has the molecular formula C9H14F2N3O2+ and a molecular weight of 234.23 g/mol. Its IUPAC name is [3-cyclopropyloxy-1-(2,2-difluoroethyl)pyrazol-4-yl]-methoxyazanium.

Molecular Properties

Compound Name[3-cyclopropyloxy-1-(2,2-difluoroethyl)pyrazol-4-yl]-methoxyazanium
PubChem CID145427880
Molecular FormulaC9H14F2N3O2+
Molecular Weight234.23 g/mol
Exact Mass234.10
IUPAC Name[3-cyclopropyloxy-1-(2,2-difluoroethyl)pyrazol-4-yl]-methoxyazanium
SMILESCO[NH2+]c1cn(CC(F)F)nc1OC1CC1
InChIInChI=1S/C9H13F2N3O2/c1-15-13-7-4-14(5-8(10)11)12-9(7)16-6-2-3-6/h4,6,8,13H,2-3,5H2,1H3/p+1
InChIKeyMAVFQKVETRXZLU-UHFFFAOYSA-O
XLogP0.45
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.23
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [3-cyclopropyloxy-1-(2,2-difluoroethyl)pyrazol-4-yl]-methoxyazanium?
The IUPAC name of [3-cyclopropyloxy-1-(2,2-difluoroethyl)pyrazol-4-yl]-methoxyazanium (CID 145427880) is [3-cyclopropyloxy-1-(2,2-difluoroethyl)pyrazol-4-yl]-methoxyazanium.
What is the SMILES notation for [3-cyclopropyloxy-1-(2,2-difluoroethyl)pyrazol-4-yl]-methoxyazanium?
The canonical SMILES for [3-cyclopropyloxy-1-(2,2-difluoroethyl)pyrazol-4-yl]-methoxyazanium is CO[NH2+]c1cn(CC(F)F)nc1OC1CC1.
What is the InChIKey of [3-cyclopropyloxy-1-(2,2-difluoroethyl)pyrazol-4-yl]-methoxyazanium?
The InChIKey is MAVFQKVETRXZLU-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H13F2N3O2/c1-15-13-7-4-14(5-8(10)11)12-9(7)16-6-2-3-6/h4,6,8,13H,2-3,5H2,1H3/p+1.
What are the key properties of [3-cyclopropyloxy-1-(2,2-difluoroethyl)pyrazol-4-yl]-methoxyazanium?
[3-cyclopropyloxy-1-(2,2-difluoroethyl)pyrazol-4-yl]-methoxyazanium has a molecular weight of 234.23 g/mol, XLogP of 0.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyclopropyloxy-1-(2,2-difluoroethyl)pyrazol-4-yl]-methoxyazanium is sourced from PubChem (CID 145427880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).