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

C12H14FN3O — CID 103949208

IUPAC2-[[(1-ethylpyrazol-4-yl)amino]methyl]-4-fluorophenol
SMILESCCn1cc(NCc2cc(F)ccc2O)cn1
InChIInChI=1S/C12H14FN3O/c1-2-16-8-11(7-15-16)14-6-9-5-10(13)3-4-12(9)17/h3-5,7-8,14,17H,2,6H2,1H3
InChIKeyKYJREKAJKDUWLE-UHFFFAOYSA-N
MW235.26 g/mol
LogP2.36
Rot. Bonds4

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

2-[[(1-ethylpyrazol-4-yl)amino]methyl]-4-fluorophenol (PubChem CID 103949208) has the molecular formula C12H14FN3O and a molecular weight of 235.26 g/mol. Its IUPAC name is 2-[[(1-ethylpyrazol-4-yl)amino]methyl]-4-fluorophenol.

Molecular Properties

Compound Name2-[[(1-ethylpyrazol-4-yl)amino]methyl]-4-fluorophenol
PubChem CID103949208
Molecular FormulaC12H14FN3O
Molecular Weight235.26 g/mol
Exact Mass235.11
IUPAC Name2-[[(1-ethylpyrazol-4-yl)amino]methyl]-4-fluorophenol
SMILESCCn1cc(NCc2cc(F)ccc2O)cn1
InChIInChI=1S/C12H14FN3O/c1-2-16-8-11(7-15-16)14-6-9-5-10(13)3-4-12(9)17/h3-5,7-8,14,17H,2,6H2,1H3
InChIKeyKYJREKAJKDUWLE-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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Frequently Asked Questions

What is the IUPAC name of 2-[[(1-ethylpyrazol-4-yl)amino]methyl]-4-fluorophenol?
The IUPAC name of 2-[[(1-ethylpyrazol-4-yl)amino]methyl]-4-fluorophenol (CID 103949208) is 2-[[(1-ethylpyrazol-4-yl)amino]methyl]-4-fluorophenol.
What is the SMILES notation for 2-[[(1-ethylpyrazol-4-yl)amino]methyl]-4-fluorophenol?
The canonical SMILES for 2-[[(1-ethylpyrazol-4-yl)amino]methyl]-4-fluorophenol is CCn1cc(NCc2cc(F)ccc2O)cn1.
What is the InChIKey of 2-[[(1-ethylpyrazol-4-yl)amino]methyl]-4-fluorophenol?
The InChIKey is KYJREKAJKDUWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O/c1-2-16-8-11(7-15-16)14-6-9-5-10(13)3-4-12(9)17/h3-5,7-8,14,17H,2,6H2,1H3.
What are the key properties of 2-[[(1-ethylpyrazol-4-yl)amino]methyl]-4-fluorophenol?
2-[[(1-ethylpyrazol-4-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-4-yl)amino]methyl]-4-fluorophenol is sourced from PubChem (CID 103949208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).