O-[1-[4-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]-3-fluorophenoxy]propan-2-yl]hydroxylamine

C16H24FN4O2+ — CID 166829577

IUPACO-[1-[4-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]-3-fluorophenoxy]propan-2-yl]hydroxylamine
SMILESCC(COc1ccc(-c2cn(CCCN)[n+](C)c2)c(F)c1)ON
InChIInChI=1S/C16H24FN4O2/c1-12(23-19)11-22-14-4-5-15(16(17)8-14)13-9-20(2)21(10-13)7-3-6-18/h4-5,8-10,12H,3,6-7,11,18-19H2,1-2H3/q+1
InChIKeyFUVVRCHFFAJVJH-UHFFFAOYSA-N
MW323.39 g/mol
LogP1.13
Rot. Bonds8

About O-[1-[4-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]-3-fluorophenoxy]propan-2-yl]hydroxylamine

O-[1-[4-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]-3-fluorophenoxy]propan-2-yl]hydroxylamine (PubChem CID 166829577) has the molecular formula C16H24FN4O2+ and a molecular weight of 323.39 g/mol. Its IUPAC name is O-[1-[4-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]-3-fluorophenoxy]propan-2-yl]hydroxylamine.

Molecular Properties

Compound NameO-[1-[4-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]-3-fluorophenoxy]propan-2-yl]hydroxylamine
PubChem CID166829577
Molecular FormulaC16H24FN4O2+
Molecular Weight323.39 g/mol
Exact Mass323.19
IUPAC NameO-[1-[4-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]-3-fluorophenoxy]propan-2-yl]hydroxylamine
SMILESCC(COc1ccc(-c2cn(CCCN)[n+](C)c2)c(F)c1)ON
InChIInChI=1S/C16H24FN4O2/c1-12(23-19)11-22-14-4-5-15(16(17)8-14)13-9-20(2)21(10-13)7-3-6-18/h4-5,8-10,12H,3,6-7,11,18-19H2,1-2H3/q+1
InChIKeyFUVVRCHFFAJVJH-UHFFFAOYSA-N
XLogP1.13
TPSA79.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[benzyl(methyl)amino]-3-[4-({[(1-ethyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]-2-propanol
CID 16192494
1-(Propan-2-ylamino)-3-[4-(2-pyrazol-1-ylethyl)phenoxy]propan-2-ol
CID 20205252
1-(Propan-2-ylamino)-3-[4-(pyrazol-1-ylmethyl)phenoxy]propan-2-ol
CID 20205281
1-[4-[2-(4-Phenylpyrazol-1-yl)ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 20205308
1-(Propan-2-ylamino)-3-[4-(3-pyrazol-1-ylpropyl)phenoxy]propan-2-ol
CID 20205323
2-[2-methyl-4-(1-methyl-1H-pyrazol-4-yl)phenoxy]acetamide
CID 39776096
4-[3-[2-(4-Methylpyrazol-1-yl)ethylamino]propoxy]benzonitrile
CID 53622349
1-[2-(4-Methylpyrazol-1-yl)ethylamino]-3-[3-(trifluoromethyl)phenoxy]propan-2-ol
CID 53624521
4-(1-ethyl-1H-pyrazol-4-yl)-1-(3-phenoxypropyl)-1,2,3,6-tetrahydropyridine
CID 56718476
N-[(4-propoxyphenyl)methyl]-2-pyrazol-1-ylethanamine
CID 56828845
N-(2-(4-fluorophenoxy)ethyl)-2-(4-(4-fluorophenyl)-1H-pyrazol-1-yl)acetamide
CID 71801676
1-[Cyclopropyl-[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-methyl-pyrazole
CID 72703076

Frequently Asked Questions

What is the IUPAC name of O-[1-[4-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]-3-fluorophenoxy]propan-2-yl]hydroxylamine?
The IUPAC name of O-[1-[4-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]-3-fluorophenoxy]propan-2-yl]hydroxylamine (CID 166829577) is O-[1-[4-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]-3-fluorophenoxy]propan-2-yl]hydroxylamine.
What is the SMILES notation for O-[1-[4-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]-3-fluorophenoxy]propan-2-yl]hydroxylamine?
The canonical SMILES for O-[1-[4-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]-3-fluorophenoxy]propan-2-yl]hydroxylamine is CC(COc1ccc(-c2cn(CCCN)[n+](C)c2)c(F)c1)ON.
What is the InChIKey of O-[1-[4-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]-3-fluorophenoxy]propan-2-yl]hydroxylamine?
The InChIKey is FUVVRCHFFAJVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN4O2/c1-12(23-19)11-22-14-4-5-15(16(17)8-14)13-9-20(2)21(10-13)7-3-6-18/h4-5,8-10,12H,3,6-7,11,18-19H2,1-2H3/q+1.
What are the key properties of O-[1-[4-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]-3-fluorophenoxy]propan-2-yl]hydroxylamine?
O-[1-[4-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]-3-fluorophenoxy]propan-2-yl]hydroxylamine has a molecular weight of 323.39 g/mol, XLogP of 1.13, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-[1-[4-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]-3-fluorophenoxy]propan-2-yl]hydroxylamine is sourced from PubChem (CID 166829577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).