5-fluoro-2-[[(3-pyridazin-3-yl-2-pyridinyl)amino]methyl]phenol

C16H13FN4O — CID 171807273

IUPAC5-fluoro-2-[[(3-pyridazin-3-yl-2-pyridinyl)amino]methyl]phenol
SMILESOc1cc(F)ccc1CNc1ncccc1-c1cccnn1
InChIInChI=1S/C16H13FN4O/c17-12-6-5-11(15(22)9-12)10-19-16-13(3-1-7-18-16)14-4-2-8-20-21-14/h1-9,22H,10H2,(H,18,19)
InChIKeyBORYNQLZHVRGAT-UHFFFAOYSA-N
MW296.31 g/mol
LogP3.00
Rot. Bonds4

About 5-fluoro-2-[[(3-pyridazin-3-yl-2-pyridinyl)amino]methyl]phenol

5-fluoro-2-[[(3-pyridazin-3-yl-2-pyridinyl)amino]methyl]phenol (PubChem CID 171807273) has the molecular formula C16H13FN4O and a molecular weight of 296.31 g/mol. Its IUPAC name is 5-fluoro-2-[[(3-pyridazin-3-yl-2-pyridinyl)amino]methyl]phenol.

Molecular Properties

Compound Name5-fluoro-2-[[(3-pyridazin-3-yl-2-pyridinyl)amino]methyl]phenol
PubChem CID171807273
Molecular FormulaC16H13FN4O
Molecular Weight296.31 g/mol
Exact Mass296.11
IUPAC Name5-fluoro-2-[[(3-pyridazin-3-yl-2-pyridinyl)amino]methyl]phenol
SMILESOc1cc(F)ccc1CNc1ncccc1-c1cccnn1
InChIInChI=1S/C16H13FN4O/c17-12-6-5-11(15(22)9-12)10-19-16-13(3-1-7-18-16)14-4-2-8-20-21-14/h1-9,22H,10H2,(H,18,19)
InChIKeyBORYNQLZHVRGAT-UHFFFAOYSA-N
XLogP3.00
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 5-fluoro-2-[[(3-pyridazin-3-yl-2-pyridinyl)amino]methyl]phenol?
The IUPAC name of 5-fluoro-2-[[(3-pyridazin-3-yl-2-pyridinyl)amino]methyl]phenol (CID 171807273) is 5-fluoro-2-[[(3-pyridazin-3-yl-2-pyridinyl)amino]methyl]phenol.
What is the SMILES notation for 5-fluoro-2-[[(3-pyridazin-3-yl-2-pyridinyl)amino]methyl]phenol?
The canonical SMILES for 5-fluoro-2-[[(3-pyridazin-3-yl-2-pyridinyl)amino]methyl]phenol is Oc1cc(F)ccc1CNc1ncccc1-c1cccnn1.
What is the InChIKey of 5-fluoro-2-[[(3-pyridazin-3-yl-2-pyridinyl)amino]methyl]phenol?
The InChIKey is BORYNQLZHVRGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4O/c17-12-6-5-11(15(22)9-12)10-19-16-13(3-1-7-18-16)14-4-2-8-20-21-14/h1-9,22H,10H2,(H,18,19).
What are the key properties of 5-fluoro-2-[[(3-pyridazin-3-yl-2-pyridinyl)amino]methyl]phenol?
5-fluoro-2-[[(3-pyridazin-3-yl-2-pyridinyl)amino]methyl]phenol has a molecular weight of 296.31 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[[(3-pyridazin-3-yl-2-pyridinyl)amino]methyl]phenol is sourced from PubChem (CID 171807273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).