2-fluoro-6-[[(1-methylpyrazol-3-yl)methylamino]methyl]phenol

C12H14FN3O — CID 112607196

IUPAC2-fluoro-6-[[(1-methylpyrazol-3-yl)methylamino]methyl]phenol
SMILESCn1ccc(CNCc2cccc(F)c2O)n1
InChIInChI=1S/C12H14FN3O/c1-16-6-5-10(15-16)8-14-7-9-3-2-4-11(13)12(9)17/h2-6,14,17H,7-8H2,1H3
InChIKeyVICGVXFWZHDSTH-UHFFFAOYSA-N
MW235.26 g/mol
LogP1.55
Rot. Bonds4

About 2-fluoro-6-[[(1-methylpyrazol-3-yl)methylamino]methyl]phenol

2-fluoro-6-[[(1-methylpyrazol-3-yl)methylamino]methyl]phenol (PubChem CID 112607196) has the molecular formula C12H14FN3O and a molecular weight of 235.26 g/mol. Its IUPAC name is 2-fluoro-6-[[(1-methylpyrazol-3-yl)methylamino]methyl]phenol.

Molecular Properties

Compound Name2-fluoro-6-[[(1-methylpyrazol-3-yl)methylamino]methyl]phenol
PubChem CID112607196
Molecular FormulaC12H14FN3O
Molecular Weight235.26 g/mol
Exact Mass235.11
IUPAC Name2-fluoro-6-[[(1-methylpyrazol-3-yl)methylamino]methyl]phenol
SMILESCn1ccc(CNCc2cccc(F)c2O)n1
InChIInChI=1S/C12H14FN3O/c1-16-6-5-10(15-16)8-14-7-9-3-2-4-11(13)12(9)17/h2-6,14,17H,7-8H2,1H3
InChIKeyVICGVXFWZHDSTH-UHFFFAOYSA-N
XLogP1.55
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 51.55
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

N-[(2-chlorophenyl)methyl]-1-(1-methylpyrazol-3-yl)methanamine
CID 78920973
N-[(5-bromo-2-fluorophenyl)methyl]-1-(1-methylpyrazol-3-yl)methanamine
CID 78920760
3-[[(1-methylpyrazol-3-yl)methylamino]methyl]phenol
CID 19627468
2-fluoro-6-[[(5-methyl-1,2-oxazol-3-yl)methylamino]methyl]phenol
CID 112606725
N-[(5-fluoro-1-methylpyrazol-4-yl)methyl]-1-(1-methylpyrazol-3-yl)methanamine;hydrochloride
CID 171156647
1-(1-methylpyrazol-3-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]methanamine
CID 78920807
1-(4-fluorophenyl)-N-[(1-methylpyrazol-3-yl)methyl]methanamine
CID 19618962
N-[(2-ethoxyphenyl)methyl]-1-(1-methylpyrazol-3-yl)methanamine
CID 78921714
1-(2,3-difluorophenyl)-N-[[1-(2-fluoroethyl)pyrazol-3-yl]methyl]methanamine
CID 122168274
2-[[(4-ethylphenyl)methylamino]methyl]-6-fluorophenol
CID 103948313
2-fluoro-N-[(1-methylpyrazol-3-yl)methyl]aniline
CID 19619185
1-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[(1-methylpyrazol-3-yl)methyl]methanamine
CID 78921126

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[[(1-methylpyrazol-3-yl)methylamino]methyl]phenol?
The IUPAC name of 2-fluoro-6-[[(1-methylpyrazol-3-yl)methylamino]methyl]phenol (CID 112607196) is 2-fluoro-6-[[(1-methylpyrazol-3-yl)methylamino]methyl]phenol.
What is the SMILES notation for 2-fluoro-6-[[(1-methylpyrazol-3-yl)methylamino]methyl]phenol?
The canonical SMILES for 2-fluoro-6-[[(1-methylpyrazol-3-yl)methylamino]methyl]phenol is Cn1ccc(CNCc2cccc(F)c2O)n1.
What is the InChIKey of 2-fluoro-6-[[(1-methylpyrazol-3-yl)methylamino]methyl]phenol?
The InChIKey is VICGVXFWZHDSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O/c1-16-6-5-10(15-16)8-14-7-9-3-2-4-11(13)12(9)17/h2-6,14,17H,7-8H2,1H3.
What are the key properties of 2-fluoro-6-[[(1-methylpyrazol-3-yl)methylamino]methyl]phenol?
2-fluoro-6-[[(1-methylpyrazol-3-yl)methylamino]methyl]phenol has a molecular weight of 235.26 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[[(1-methylpyrazol-3-yl)methylamino]methyl]phenol is sourced from PubChem (CID 112607196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).