4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]ethynyl]cyclohexan-1-one

C18H17N3O2 — CID 170700225

IUPAC4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]ethynyl]cyclohexan-1-one
SMILESNc1nnc(-c2ccccc2O)cc1C#CC1CCC(=O)CC1
InChIInChI=1S/C18H17N3O2/c19-18-13(8-5-12-6-9-14(22)10-7-12)11-16(20-21-18)15-3-1-2-4-17(15)23/h1-4,11-12,23H,6-7,9-10H2,(H2,19,21)
InChIKeyJEDVCWJKWZUIRK-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.54
Rot. Bonds1

About 4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]ethynyl]cyclohexan-1-one

4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]ethynyl]cyclohexan-1-one (PubChem CID 170700225) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is 4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]ethynyl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]ethynyl]cyclohexan-1-one
PubChem CID170700225
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]ethynyl]cyclohexan-1-one
SMILESNc1nnc(-c2ccccc2O)cc1C#CC1CCC(=O)CC1
InChIInChI=1S/C18H17N3O2/c19-18-13(8-5-12-6-9-14(22)10-7-12)11-16(20-21-18)15-3-1-2-4-17(15)23/h1-4,11-12,23H,6-7,9-10H2,(H2,19,21)
InChIKeyJEDVCWJKWZUIRK-UHFFFAOYSA-N
XLogP2.54
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]ethynyl]cyclohexan-1-one?
The IUPAC name of 4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]ethynyl]cyclohexan-1-one (CID 170700225) is 4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]ethynyl]cyclohexan-1-one.
What is the SMILES notation for 4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]ethynyl]cyclohexan-1-one?
The canonical SMILES for 4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]ethynyl]cyclohexan-1-one is Nc1nnc(-c2ccccc2O)cc1C#CC1CCC(=O)CC1.
What is the InChIKey of 4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]ethynyl]cyclohexan-1-one?
The InChIKey is JEDVCWJKWZUIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c19-18-13(8-5-12-6-9-14(22)10-7-12)11-16(20-21-18)15-3-1-2-4-17(15)23/h1-4,11-12,23H,6-7,9-10H2,(H2,19,21).
What are the key properties of 4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]ethynyl]cyclohexan-1-one?
4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]ethynyl]cyclohexan-1-one has a molecular weight of 307.35 g/mol, XLogP of 2.54, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]ethynyl]cyclohexan-1-one is sourced from PubChem (CID 170700225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).