5-ethynyl-2-[4-methyl-6-(methylamino)pyridazin-3-yl]phenol

C14H13N3O — CID 170024815

IUPAC5-ethynyl-2-[4-methyl-6-(methylamino)pyridazin-3-yl]phenol
SMILESC#Cc1ccc(-c2nnc(NC)cc2C)c(O)c1
InChIInChI=1S/C14H13N3O/c1-4-10-5-6-11(12(18)8-10)14-9(2)7-13(15-3)16-17-14/h1,5-8,18H,2-3H3,(H,15,16)
InChIKeyWXOFKNPWVMKTDE-UHFFFAOYSA-N
MW239.28 g/mol
LogP2.18
Rot. Bonds2

About 5-ethynyl-2-[4-methyl-6-(methylamino)pyridazin-3-yl]phenol

5-ethynyl-2-[4-methyl-6-(methylamino)pyridazin-3-yl]phenol (PubChem CID 170024815) has the molecular formula C14H13N3O and a molecular weight of 239.28 g/mol. Its IUPAC name is 5-ethynyl-2-[4-methyl-6-(methylamino)pyridazin-3-yl]phenol.

Molecular Properties

Compound Name5-ethynyl-2-[4-methyl-6-(methylamino)pyridazin-3-yl]phenol
PubChem CID170024815
Molecular FormulaC14H13N3O
Molecular Weight239.28 g/mol
Exact Mass239.11
IUPAC Name5-ethynyl-2-[4-methyl-6-(methylamino)pyridazin-3-yl]phenol
SMILESC#Cc1ccc(-c2nnc(NC)cc2C)c(O)c1
InChIInChI=1S/C14H13N3O/c1-4-10-5-6-11(12(18)8-10)14-9(2)7-13(15-3)16-17-14/h1,5-8,18H,2-3H3,(H,15,16)
InChIKeyWXOFKNPWVMKTDE-UHFFFAOYSA-N
XLogP2.18
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-2-[4-methyl-6-(methylamino)pyridazin-3-yl]phenol?
The IUPAC name of 5-ethynyl-2-[4-methyl-6-(methylamino)pyridazin-3-yl]phenol (CID 170024815) is 5-ethynyl-2-[4-methyl-6-(methylamino)pyridazin-3-yl]phenol.
What is the SMILES notation for 5-ethynyl-2-[4-methyl-6-(methylamino)pyridazin-3-yl]phenol?
The canonical SMILES for 5-ethynyl-2-[4-methyl-6-(methylamino)pyridazin-3-yl]phenol is C#Cc1ccc(-c2nnc(NC)cc2C)c(O)c1.
What is the InChIKey of 5-ethynyl-2-[4-methyl-6-(methylamino)pyridazin-3-yl]phenol?
The InChIKey is WXOFKNPWVMKTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O/c1-4-10-5-6-11(12(18)8-10)14-9(2)7-13(15-3)16-17-14/h1,5-8,18H,2-3H3,(H,15,16).
What are the key properties of 5-ethynyl-2-[4-methyl-6-(methylamino)pyridazin-3-yl]phenol?
5-ethynyl-2-[4-methyl-6-(methylamino)pyridazin-3-yl]phenol has a molecular weight of 239.28 g/mol, XLogP of 2.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-2-[4-methyl-6-(methylamino)pyridazin-3-yl]phenol is sourced from PubChem (CID 170024815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).