4-bromo-2-fluoro-6-[[(3-methyl-1-propan-2-ylpyrazol-4-yl)amino]methyl]phenol

C14H17BrFN3O — CID 165478724

IUPAC4-bromo-2-fluoro-6-[[(3-methyl-1-propan-2-ylpyrazol-4-yl)amino]methyl]phenol
SMILESCc1nn(C(C)C)cc1NCc1cc(Br)cc(F)c1O
InChIInChI=1S/C14H17BrFN3O/c1-8(2)19-7-13(9(3)18-19)17-6-10-4-11(15)5-12(16)14(10)20/h4-5,7-8,17,20H,6H2,1-3H3
InChIKeyQHJARQQJIIPIRS-UHFFFAOYSA-N
MW342.21 g/mol
LogP3.99
Rot. Bonds4

About 4-bromo-2-fluoro-6-[[(3-methyl-1-propan-2-ylpyrazol-4-yl)amino]methyl]phenol

4-bromo-2-fluoro-6-[[(3-methyl-1-propan-2-ylpyrazol-4-yl)amino]methyl]phenol (PubChem CID 165478724) has the molecular formula C14H17BrFN3O and a molecular weight of 342.21 g/mol. Its IUPAC name is 4-bromo-2-fluoro-6-[[(3-methyl-1-propan-2-ylpyrazol-4-yl)amino]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-fluoro-6-[[(3-methyl-1-propan-2-ylpyrazol-4-yl)amino]methyl]phenol
PubChem CID165478724
Molecular FormulaC14H17BrFN3O
Molecular Weight342.21 g/mol
Exact Mass341.05
IUPAC Name4-bromo-2-fluoro-6-[[(3-methyl-1-propan-2-ylpyrazol-4-yl)amino]methyl]phenol
SMILESCc1nn(C(C)C)cc1NCc1cc(Br)cc(F)c1O
InChIInChI=1S/C14H17BrFN3O/c1-8(2)19-7-13(9(3)18-19)17-6-10-4-11(15)5-12(16)14(10)20/h4-5,7-8,17,20H,6H2,1-3H3
InChIKeyQHJARQQJIIPIRS-UHFFFAOYSA-N
XLogP3.99
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.21
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-bromo-2-fluoro-6-[[(3-methyl-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-bromo-2-fluoro-6-[[(3-methyl-1-propan-2-ylpyrazol-4-yl)amino]methyl]phenol?
The IUPAC name of 4-bromo-2-fluoro-6-[[(3-methyl-1-propan-2-ylpyrazol-4-yl)amino]methyl]phenol (CID 165478724) is 4-bromo-2-fluoro-6-[[(3-methyl-1-propan-2-ylpyrazol-4-yl)amino]methyl]phenol.
What is the SMILES notation for 4-bromo-2-fluoro-6-[[(3-methyl-1-propan-2-ylpyrazol-4-yl)amino]methyl]phenol?
The canonical SMILES for 4-bromo-2-fluoro-6-[[(3-methyl-1-propan-2-ylpyrazol-4-yl)amino]methyl]phenol is Cc1nn(C(C)C)cc1NCc1cc(Br)cc(F)c1O.
What is the InChIKey of 4-bromo-2-fluoro-6-[[(3-methyl-1-propan-2-ylpyrazol-4-yl)amino]methyl]phenol?
The InChIKey is QHJARQQJIIPIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFN3O/c1-8(2)19-7-13(9(3)18-19)17-6-10-4-11(15)5-12(16)14(10)20/h4-5,7-8,17,20H,6H2,1-3H3.
What are the key properties of 4-bromo-2-fluoro-6-[[(3-methyl-1-propan-2-ylpyrazol-4-yl)amino]methyl]phenol?
4-bromo-2-fluoro-6-[[(3-methyl-1-propan-2-ylpyrazol-4-yl)amino]methyl]phenol has a molecular weight of 342.21 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-6-[[(3-methyl-1-propan-2-ylpyrazol-4-yl)amino]methyl]phenol is sourced from PubChem (CID 165478724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).