4-fluoro-2-[[(1-propan-2-ylpyrazol-4-yl)amino]methyl]phenol

C13H16FN3O — CID 103949299

IUPAC4-fluoro-2-[[(1-propan-2-ylpyrazol-4-yl)amino]methyl]phenol
SMILESCC(C)n1cc(NCc2cc(F)ccc2O)cn1
InChIInChI=1S/C13H16FN3O/c1-9(2)17-8-12(7-16-17)15-6-10-5-11(14)3-4-13(10)18/h3-5,7-9,15,18H,6H2,1-2H3
InChIKeyNQOBXRRVSXTQJV-UHFFFAOYSA-N
MW249.29 g/mol
LogP2.92
Rot. Bonds4

About 4-fluoro-2-[[(1-propan-2-ylpyrazol-4-yl)amino]methyl]phenol

4-fluoro-2-[[(1-propan-2-ylpyrazol-4-yl)amino]methyl]phenol (PubChem CID 103949299) has the molecular formula C13H16FN3O and a molecular weight of 249.29 g/mol. Its IUPAC name is 4-fluoro-2-[[(1-propan-2-ylpyrazol-4-yl)amino]methyl]phenol.

Molecular Properties

Compound Name4-fluoro-2-[[(1-propan-2-ylpyrazol-4-yl)amino]methyl]phenol
PubChem CID103949299
Molecular FormulaC13H16FN3O
Molecular Weight249.29 g/mol
Exact Mass249.13
IUPAC Name4-fluoro-2-[[(1-propan-2-ylpyrazol-4-yl)amino]methyl]phenol
SMILESCC(C)n1cc(NCc2cc(F)ccc2O)cn1
InChIInChI=1S/C13H16FN3O/c1-9(2)17-8-12(7-16-17)15-6-10-5-11(14)3-4-13(10)18/h3-5,7-9,15,18H,6H2,1-2H3
InChIKeyNQOBXRRVSXTQJV-UHFFFAOYSA-N
XLogP2.92
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 ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-fluoro-2-[[(1-propan-2-ylpyrazol-4-yl)amino]methyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[[(1-propan-2-ylpyrazol-4-yl)amino]methyl]phenol?
The IUPAC name of 4-fluoro-2-[[(1-propan-2-ylpyrazol-4-yl)amino]methyl]phenol (CID 103949299) is 4-fluoro-2-[[(1-propan-2-ylpyrazol-4-yl)amino]methyl]phenol.
What is the SMILES notation for 4-fluoro-2-[[(1-propan-2-ylpyrazol-4-yl)amino]methyl]phenol?
The canonical SMILES for 4-fluoro-2-[[(1-propan-2-ylpyrazol-4-yl)amino]methyl]phenol is CC(C)n1cc(NCc2cc(F)ccc2O)cn1.
What is the InChIKey of 4-fluoro-2-[[(1-propan-2-ylpyrazol-4-yl)amino]methyl]phenol?
The InChIKey is NQOBXRRVSXTQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O/c1-9(2)17-8-12(7-16-17)15-6-10-5-11(14)3-4-13(10)18/h3-5,7-9,15,18H,6H2,1-2H3.
What are the key properties of 4-fluoro-2-[[(1-propan-2-ylpyrazol-4-yl)amino]methyl]phenol?
4-fluoro-2-[[(1-propan-2-ylpyrazol-4-yl)amino]methyl]phenol has a molecular weight of 249.29 g/mol, XLogP of 2.92, 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-propan-2-ylpyrazol-4-yl)amino]methyl]phenol is sourced from PubChem (CID 103949299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).