2-[4-[[2-(3-fluorophenyl)ethylamino]methyl]-3,5-dimethylpyrazol-1-yl]ethanol

C16H22FN3O — CID 110905557

IUPAC2-[4-[[2-(3-fluorophenyl)ethylamino]methyl]-3,5-dimethylpyrazol-1-yl]ethanol
SMILESCc1nn(CCO)c(C)c1CNCCc1cccc(F)c1
InChIInChI=1S/C16H22FN3O/c1-12-16(13(2)20(19-12)8-9-21)11-18-7-6-14-4-3-5-15(17)10-14/h3-5,10,18,21H,6-9,11H2,1-2H3
InChIKeyKLHFTIMHJADOGA-UHFFFAOYSA-N
MW291.37 g/mol
LogP1.96
Rot. Bonds7

About 2-[4-[[2-(3-fluorophenyl)ethylamino]methyl]-3,5-dimethylpyrazol-1-yl]ethanol

2-[4-[[2-(3-fluorophenyl)ethylamino]methyl]-3,5-dimethylpyrazol-1-yl]ethanol (PubChem CID 110905557) has the molecular formula C16H22FN3O and a molecular weight of 291.37 g/mol. Its IUPAC name is 2-[4-[[2-(3-fluorophenyl)ethylamino]methyl]-3,5-dimethylpyrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[[2-(3-fluorophenyl)ethylamino]methyl]-3,5-dimethylpyrazol-1-yl]ethanol
PubChem CID110905557
Molecular FormulaC16H22FN3O
Molecular Weight291.37 g/mol
Exact Mass291.17
IUPAC Name2-[4-[[2-(3-fluorophenyl)ethylamino]methyl]-3,5-dimethylpyrazol-1-yl]ethanol
SMILESCc1nn(CCO)c(C)c1CNCCc1cccc(F)c1
InChIInChI=1S/C16H22FN3O/c1-12-16(13(2)20(19-12)8-9-21)11-18-7-6-14-4-3-5-15(17)10-14/h3-5,10,18,21H,6-9,11H2,1-2H3
InChIKeyKLHFTIMHJADOGA-UHFFFAOYSA-N
XLogP1.96
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 51.96
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

2-[5-[(3-fluorophenyl)methylamino]-3,4-dimethylpyrazol-1-yl]ethanol
CID 71844344
2-[3,5-dimethyl-4-[[2-(7-methyl-1H-indol-3-yl)ethylamino]methyl]pyrazol-1-yl]ethanol
CID 111467749
2-[3,5-dimethyl-4-[(pentylamino)methyl]pyrazol-1-yl]ethanol
CID 110905500
2-[3,5-dimethyl-4-[[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methylamino]methyl]pyrazol-1-yl]ethanol;hydrochloride
CID 47615212
2-[3,5-dimethyl-4-[(3-pyrazol-1-ylpropylamino)methyl]pyrazol-1-yl]ethanol
CID 110905622
2-[3,5-dimethyl-4-[(thiophen-2-ylmethylamino)methyl]pyrazol-1-yl]ethanol
CID 110905525
3-[2-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]ethyl]-1H-benzimidazol-2-one
CID 111825017
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111395683
N-[(1-ethyl-5-fluoro-3-methylpyrazol-4-yl)methyl]-2-(3-methoxyphenyl)ethanamine;hydrochloride
CID 126966531
2-[4-[[(1-benzylcyclopentyl)methylamino]methyl]-3,5-dimethylpyrazol-1-yl]ethanol
CID 110007090
2-(3-fluorophenyl)-N-[(6-methyl-2-pyridinyl)methyl]ethanamine
CID 79267953
2-[3,5-dimethyl-4-[[(6-methyl-2-pyridinyl)amino]methyl]pyrazol-1-yl]ethanol
CID 110905729

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(3-fluorophenyl)ethylamino]methyl]-3,5-dimethylpyrazol-1-yl]ethanol?
The IUPAC name of 2-[4-[[2-(3-fluorophenyl)ethylamino]methyl]-3,5-dimethylpyrazol-1-yl]ethanol (CID 110905557) is 2-[4-[[2-(3-fluorophenyl)ethylamino]methyl]-3,5-dimethylpyrazol-1-yl]ethanol.
What is the SMILES notation for 2-[4-[[2-(3-fluorophenyl)ethylamino]methyl]-3,5-dimethylpyrazol-1-yl]ethanol?
The canonical SMILES for 2-[4-[[2-(3-fluorophenyl)ethylamino]methyl]-3,5-dimethylpyrazol-1-yl]ethanol is Cc1nn(CCO)c(C)c1CNCCc1cccc(F)c1.
What is the InChIKey of 2-[4-[[2-(3-fluorophenyl)ethylamino]methyl]-3,5-dimethylpyrazol-1-yl]ethanol?
The InChIKey is KLHFTIMHJADOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O/c1-12-16(13(2)20(19-12)8-9-21)11-18-7-6-14-4-3-5-15(17)10-14/h3-5,10,18,21H,6-9,11H2,1-2H3.
What are the key properties of 2-[4-[[2-(3-fluorophenyl)ethylamino]methyl]-3,5-dimethylpyrazol-1-yl]ethanol?
2-[4-[[2-(3-fluorophenyl)ethylamino]methyl]-3,5-dimethylpyrazol-1-yl]ethanol has a molecular weight of 291.37 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(3-fluorophenyl)ethylamino]methyl]-3,5-dimethylpyrazol-1-yl]ethanol is sourced from PubChem (CID 110905557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).