1-(3-fluorophenyl)-2-(2-pyrazol-1-ylethylamino)ethanol

C13H16FN3O — CID 56828862

IUPAC1-(3-fluorophenyl)-2-(2-pyrazol-1-ylethylamino)ethanol
SMILESOC(CNCCn1cccn1)c1cccc(F)c1
InChIInChI=1S/C13H16FN3O/c14-12-4-1-3-11(9-12)13(18)10-15-6-8-17-7-2-5-16-17/h1-5,7,9,13,15,18H,6,8,10H2
InChIKeyCKOJASLLZAINLB-UHFFFAOYSA-N
MW249.29 g/mol
LogP1.35
Rot. Bonds6

About 1-(3-fluorophenyl)-2-(2-pyrazol-1-ylethylamino)ethanol

1-(3-fluorophenyl)-2-(2-pyrazol-1-ylethylamino)ethanol (PubChem CID 56828862) has the molecular formula C13H16FN3O and a molecular weight of 249.29 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-2-(2-pyrazol-1-ylethylamino)ethanol.

Molecular Properties

Compound Name1-(3-fluorophenyl)-2-(2-pyrazol-1-ylethylamino)ethanol
PubChem CID56828862
Molecular FormulaC13H16FN3O
Molecular Weight249.29 g/mol
Exact Mass249.13
IUPAC Name1-(3-fluorophenyl)-2-(2-pyrazol-1-ylethylamino)ethanol
SMILESOC(CNCCn1cccn1)c1cccc(F)c1
InChIInChI=1S/C13H16FN3O/c14-12-4-1-3-11(9-12)13(18)10-15-6-8-17-7-2-5-16-17/h1-5,7,9,13,15,18H,6,8,10H2
InChIKeyCKOJASLLZAINLB-UHFFFAOYSA-N
XLogP1.35
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

CID 3245641
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CID 2999795
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CID 75441596
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CID 16640562
CID 16640562
CID 47200304
CID 47200304
CID 51104368
CID 51104368
CID 53536747
CID 53536747
CID 53607212
CID 53607212
CID 53621988
CID 53621988
CID 53622386
CID 53622386
CID 53623200
CID 53623200
CID 56780231
CID 56780231

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-2-(2-pyrazol-1-ylethylamino)ethanol?
The IUPAC name of 1-(3-fluorophenyl)-2-(2-pyrazol-1-ylethylamino)ethanol (CID 56828862) is 1-(3-fluorophenyl)-2-(2-pyrazol-1-ylethylamino)ethanol.
What is the SMILES notation for 1-(3-fluorophenyl)-2-(2-pyrazol-1-ylethylamino)ethanol?
The canonical SMILES for 1-(3-fluorophenyl)-2-(2-pyrazol-1-ylethylamino)ethanol is OC(CNCCn1cccn1)c1cccc(F)c1.
What is the InChIKey of 1-(3-fluorophenyl)-2-(2-pyrazol-1-ylethylamino)ethanol?
The InChIKey is CKOJASLLZAINLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O/c14-12-4-1-3-11(9-12)13(18)10-15-6-8-17-7-2-5-16-17/h1-5,7,9,13,15,18H,6,8,10H2.
What are the key properties of 1-(3-fluorophenyl)-2-(2-pyrazol-1-ylethylamino)ethanol?
1-(3-fluorophenyl)-2-(2-pyrazol-1-ylethylamino)ethanol has a molecular weight of 249.29 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-2-(2-pyrazol-1-ylethylamino)ethanol is sourced from PubChem (CID 56828862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).