2-[1-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]ethyl]-4-fluorophenol

C15H20FN3O — CID 115989312

IUPAC2-[1-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]ethyl]-4-fluorophenol
SMILESCCc1nn(C)cc1CNC(C)c1cc(F)ccc1O
InChIInChI=1S/C15H20FN3O/c1-4-14-11(9-19(3)18-14)8-17-10(2)13-7-12(16)5-6-15(13)20/h5-7,9-10,17,20H,4,8H2,1-3H3
InChIKeyFPAHFHJBIRLJCN-UHFFFAOYSA-N
MW277.34 g/mol
LogP2.68
Rot. Bonds5

About 2-[1-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]ethyl]-4-fluorophenol

2-[1-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]ethyl]-4-fluorophenol (PubChem CID 115989312) has the molecular formula C15H20FN3O and a molecular weight of 277.34 g/mol. Its IUPAC name is 2-[1-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]ethyl]-4-fluorophenol.

Molecular Properties

Compound Name2-[1-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]ethyl]-4-fluorophenol
PubChem CID115989312
Molecular FormulaC15H20FN3O
Molecular Weight277.34 g/mol
Exact Mass277.16
IUPAC Name2-[1-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]ethyl]-4-fluorophenol
SMILESCCc1nn(C)cc1CNC(C)c1cc(F)ccc1O
InChIInChI=1S/C15H20FN3O/c1-4-14-11(9-19(3)18-14)8-17-10(2)13-7-12(16)5-6-15(13)20/h5-7,9-10,17,20H,4,8H2,1-3H3
InChIKeyFPAHFHJBIRLJCN-UHFFFAOYSA-N
XLogP2.68
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-2-[1-[(1-methylpyrazol-3-yl)methylamino]ethyl]phenol
CID 82882474
1-(2-ethoxyphenyl)-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]ethanamine
CID 115885602
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-(3-fluoro-4-methylphenyl)ethanamine
CID 115885783
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine
CID 115888663
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-(4-methylphenyl)ethanamine
CID 112549296
1-(1,5-dimethylpyrazol-4-yl)-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]ethanamine
CID 112549272
2-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-fluorobenzene-1,2-diamine
CID 112668229
(2S)-2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-methylbutan-1-ol
CID 114987173
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-(4-fluorophenyl)methanamine
CID 112549095
2-[[(3-ethyl-1-methylpyrazol-4-yl)methylamino]methyl]-4-methylphenol
CID 112550131
2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]propanamide
CID 112549216
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4,4,4-trifluorobutan-2-amine
CID 103898846

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]ethyl]-4-fluorophenol?
The IUPAC name of 2-[1-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]ethyl]-4-fluorophenol (CID 115989312) is 2-[1-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]ethyl]-4-fluorophenol.
What is the SMILES notation for 2-[1-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]ethyl]-4-fluorophenol?
The canonical SMILES for 2-[1-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]ethyl]-4-fluorophenol is CCc1nn(C)cc1CNC(C)c1cc(F)ccc1O.
What is the InChIKey of 2-[1-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]ethyl]-4-fluorophenol?
The InChIKey is FPAHFHJBIRLJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3O/c1-4-14-11(9-19(3)18-14)8-17-10(2)13-7-12(16)5-6-15(13)20/h5-7,9-10,17,20H,4,8H2,1-3H3.
What are the key properties of 2-[1-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]ethyl]-4-fluorophenol?
2-[1-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]ethyl]-4-fluorophenol has a molecular weight of 277.34 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]ethyl]-4-fluorophenol is sourced from PubChem (CID 115989312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).