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

C13H16FN3O — CID 82882474

IUPAC4-fluoro-2-[1-[(1-methylpyrazol-3-yl)methylamino]ethyl]phenol
SMILESCC(NCc1ccn(C)n1)c1cc(F)ccc1O
InChIInChI=1S/C13H16FN3O/c1-9(12-7-10(14)3-4-13(12)18)15-8-11-5-6-17(2)16-11/h3-7,9,15,18H,8H2,1-2H3
InChIKeyYISQVZQTWCASMZ-UHFFFAOYSA-N
MW249.29 g/mol
LogP2.12
Rot. Bonds4

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

4-fluoro-2-[1-[(1-methylpyrazol-3-yl)methylamino]ethyl]phenol (PubChem CID 82882474) has the molecular formula C13H16FN3O and a molecular weight of 249.29 g/mol. Its IUPAC name is 4-fluoro-2-[1-[(1-methylpyrazol-3-yl)methylamino]ethyl]phenol.

Molecular Properties

Compound Name4-fluoro-2-[1-[(1-methylpyrazol-3-yl)methylamino]ethyl]phenol
PubChem CID82882474
Molecular FormulaC13H16FN3O
Molecular Weight249.29 g/mol
Exact Mass249.13
IUPAC Name4-fluoro-2-[1-[(1-methylpyrazol-3-yl)methylamino]ethyl]phenol
SMILESCC(NCc1ccn(C)n1)c1cc(F)ccc1O
InChIInChI=1S/C13H16FN3O/c1-9(12-7-10(14)3-4-13(12)18)15-8-11-5-6-17(2)16-11/h3-7,9,15,18H,8H2,1-2H3
InChIKeyYISQVZQTWCASMZ-UHFFFAOYSA-N
XLogP2.12
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 52.12
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

1-(2,4-difluorophenyl)-N-[(1-methylpyrazol-3-yl)methyl]ethanamine
CID 78920967
2-[1-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]ethyl]-4-fluorophenol
CID 115989312
4-fluoro-2-[(1S)-1-(2-methoxyethylamino)ethyl]phenol
CID 97050882
4-fluoro-2-[1-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methylamino]ethyl]phenol
CID 126808777
4-bromo-2-[1-[(1-methylpyrazol-3-yl)methylamino]propyl]phenol
CID 82882473
4-fluoro-2-[1-(1,2,4-oxadiazol-3-ylmethylamino)ethyl]phenol
CID 114183050
3-[(1-methylpyrazol-3-yl)methylamino]butan-2-ol
CID 82882501
3-methyl-N-[(1-methylpyrazol-3-yl)methyl]butan-2-amine
CID 78920945
4-[1-[2-(1-methylpyrazol-3-yl)ethylamino]ethyl]benzene-1,3-diol
CID 106104315
2,5-difluoro-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 22207747
4-fluoro-2-[1-[2-(1-methylpiperidin-4-yl)ethylamino]ethyl]phenol
CID 104582302
5-methyl-N-[(1-methylpyrazol-3-yl)methyl]hexan-2-amine
CID 78920997

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[1-[(1-methylpyrazol-3-yl)methylamino]ethyl]phenol?
The IUPAC name of 4-fluoro-2-[1-[(1-methylpyrazol-3-yl)methylamino]ethyl]phenol (CID 82882474) is 4-fluoro-2-[1-[(1-methylpyrazol-3-yl)methylamino]ethyl]phenol.
What is the SMILES notation for 4-fluoro-2-[1-[(1-methylpyrazol-3-yl)methylamino]ethyl]phenol?
The canonical SMILES for 4-fluoro-2-[1-[(1-methylpyrazol-3-yl)methylamino]ethyl]phenol is CC(NCc1ccn(C)n1)c1cc(F)ccc1O.
What is the InChIKey of 4-fluoro-2-[1-[(1-methylpyrazol-3-yl)methylamino]ethyl]phenol?
The InChIKey is YISQVZQTWCASMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O/c1-9(12-7-10(14)3-4-13(12)18)15-8-11-5-6-17(2)16-11/h3-7,9,15,18H,8H2,1-2H3.
What are the key properties of 4-fluoro-2-[1-[(1-methylpyrazol-3-yl)methylamino]ethyl]phenol?
4-fluoro-2-[1-[(1-methylpyrazol-3-yl)methylamino]ethyl]phenol has a molecular weight of 249.29 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[1-[(1-methylpyrazol-3-yl)methylamino]ethyl]phenol is sourced from PubChem (CID 82882474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).