2-[[(1-ethylpyrazol-3-yl)amino]methyl]-4-fluorophenol

C12H14FN3O — CID 114251895

IUPAC2-[[(1-ethylpyrazol-3-yl)amino]methyl]-4-fluorophenol
SMILESCCn1ccc(NCc2cc(F)ccc2O)n1
InChIInChI=1S/C12H14FN3O/c1-2-16-6-5-12(15-16)14-8-9-7-10(13)3-4-11(9)17/h3-7,17H,2,8H2,1H3,(H,14,15)
InChIKeyXJFGMUOIUACWJQ-UHFFFAOYSA-N
MW235.26 g/mol
LogP2.36
Rot. Bonds4

About 2-[[(1-ethylpyrazol-3-yl)amino]methyl]-4-fluorophenol

2-[[(1-ethylpyrazol-3-yl)amino]methyl]-4-fluorophenol (PubChem CID 114251895) has the molecular formula C12H14FN3O and a molecular weight of 235.26 g/mol. Its IUPAC name is 2-[[(1-ethylpyrazol-3-yl)amino]methyl]-4-fluorophenol.

Molecular Properties

Compound Name2-[[(1-ethylpyrazol-3-yl)amino]methyl]-4-fluorophenol
PubChem CID114251895
Molecular FormulaC12H14FN3O
Molecular Weight235.26 g/mol
Exact Mass235.11
IUPAC Name2-[[(1-ethylpyrazol-3-yl)amino]methyl]-4-fluorophenol
SMILESCCn1ccc(NCc2cc(F)ccc2O)n1
InChIInChI=1S/C12H14FN3O/c1-2-16-6-5-12(15-16)14-8-9-7-10(13)3-4-11(9)17/h3-7,17H,2,8H2,1H3,(H,14,15)
InChIKeyXJFGMUOIUACWJQ-UHFFFAOYSA-N
XLogP2.36
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 ≤ 52.36
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-ethyl-N-[(4-fluorophenyl)methyl]pyrazol-3-amine
CID 141210636
N-[(2-chloro-5-fluorophenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazol-3-amine
CID 122150076
3-[[(1-ethylpyrazol-3-yl)amino]methyl]-2-fluorobenzonitrile
CID 114252043
3-[3-[(2-bromo-5-fluorophenyl)methylamino]pyrazol-1-yl]propanamide
CID 75393027
4-fluoro-2-[[[1-(2-methoxyethyl)pyrazol-4-yl]amino]methyl]phenol
CID 103947895
3-chloro-4-[[(1-ethylpyrazol-3-yl)amino]methyl]benzonitrile
CID 114252070
2-[3-[(1-ethylpyrazol-3-yl)methylamino]pyrazol-1-yl]ethanol
CID 122166587
4-fluoro-2-[(4-propylanilino)methyl]phenol
CID 103947766
1-(1-ethylpyrazol-3-yl)-3-[(4-fluorophenyl)methyl]thiourea
CID 17282048
1-ethyl-N-(2-methylprop-2-enyl)pyrazol-3-amine
CID 130496222
4-fluoro-2-[[(2-pyrazol-1-yl-3-pyridinyl)amino]methyl]phenol
CID 107694361
2-[(2,6-dichloro-4-fluoroanilino)methyl]-4-fluorophenol
CID 107694554

Frequently Asked Questions

What is the IUPAC name of 2-[[(1-ethylpyrazol-3-yl)amino]methyl]-4-fluorophenol?
The IUPAC name of 2-[[(1-ethylpyrazol-3-yl)amino]methyl]-4-fluorophenol (CID 114251895) is 2-[[(1-ethylpyrazol-3-yl)amino]methyl]-4-fluorophenol.
What is the SMILES notation for 2-[[(1-ethylpyrazol-3-yl)amino]methyl]-4-fluorophenol?
The canonical SMILES for 2-[[(1-ethylpyrazol-3-yl)amino]methyl]-4-fluorophenol is CCn1ccc(NCc2cc(F)ccc2O)n1.
What is the InChIKey of 2-[[(1-ethylpyrazol-3-yl)amino]methyl]-4-fluorophenol?
The InChIKey is XJFGMUOIUACWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O/c1-2-16-6-5-12(15-16)14-8-9-7-10(13)3-4-11(9)17/h3-7,17H,2,8H2,1H3,(H,14,15).
What are the key properties of 2-[[(1-ethylpyrazol-3-yl)amino]methyl]-4-fluorophenol?
2-[[(1-ethylpyrazol-3-yl)amino]methyl]-4-fluorophenol has a molecular weight of 235.26 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-ethylpyrazol-3-yl)amino]methyl]-4-fluorophenol is sourced from PubChem (CID 114251895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).