2-[(3,3-difluorocyclohexyl)methyl]-5-(methylamino)pyridazin-3-one

C12H17F2N3O — CID 114226080

IUPAC2-[(3,3-difluorocyclohexyl)methyl]-5-(methylamino)pyridazin-3-one
SMILESCNc1cnn(CC2CCCC(F)(F)C2)c(=O)c1
InChIInChI=1S/C12H17F2N3O/c1-15-10-5-11(18)17(16-7-10)8-9-3-2-4-12(13,14)6-9/h5,7,9,15H,2-4,6,8H2,1H3
InChIKeySLKHJQKLIQQKNK-UHFFFAOYSA-N
MW257.28 g/mol
LogP2.11
Rot. Bonds3

About 2-[(3,3-difluorocyclohexyl)methyl]-5-(methylamino)pyridazin-3-one

2-[(3,3-difluorocyclohexyl)methyl]-5-(methylamino)pyridazin-3-one (PubChem CID 114226080) has the molecular formula C12H17F2N3O and a molecular weight of 257.28 g/mol. Its IUPAC name is 2-[(3,3-difluorocyclohexyl)methyl]-5-(methylamino)pyridazin-3-one.

Molecular Properties

Compound Name2-[(3,3-difluorocyclohexyl)methyl]-5-(methylamino)pyridazin-3-one
PubChem CID114226080
Molecular FormulaC12H17F2N3O
Molecular Weight257.28 g/mol
Exact Mass257.13
IUPAC Name2-[(3,3-difluorocyclohexyl)methyl]-5-(methylamino)pyridazin-3-one
SMILESCNc1cnn(CC2CCCC(F)(F)C2)c(=O)c1
InChIInChI=1S/C12H17F2N3O/c1-15-10-5-11(18)17(16-7-10)8-9-3-2-4-12(13,14)6-9/h5,7,9,15H,2-4,6,8H2,1H3
InChIKeySLKHJQKLIQQKNK-UHFFFAOYSA-N
XLogP2.11
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(Propylamino)-2-(3,3,5,5-tetramethylcyclohexyl)pyridazin-3-one
CID 53353779
5-Methylamino-2-(3,3,5,5-tetramethylcyclohexyl)pyridazin-3-one
CID 53353686
4-[[(1S,3R)-3-methylcyclohexyl]amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 170056263
2-methyl-5-[4-[[[(2S)-4,4,4-trifluorobutan-2-yl]amino]methyl]piperidin-1-yl]pyridazin-3-one
CID 30936374
2-methyl-5-[4-[[[(2R)-4,4,4-trifluorobutan-2-yl]amino]methyl]piperidin-1-yl]pyridazin-3-one
CID 30936377
2-methyl-5-(4-{[(3,3,3-trifluoro-1-methylpropyl)amino]methyl}piperidin-1-yl)pyridazin-3(2H)-one
CID 45195583
4-Bromo-5-[(4-methylcyclohexyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 104963416
4-Chloro-5-[(4-methylcyclohexyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 104963454
2-[(3,3-Difluorocyclopentyl)methyl]-5-(ethylamino)pyridazin-3-one
CID 114226081
2-(3-Amino-1,1,1-trifluoropropan-2-yl)-5-(4-methylpiperidin-1-yl)pyridazin-3-one
CID 114393623
2-(3-Amino-1,1,1-trifluoropropan-2-yl)-5-(3-methylpiperidin-1-yl)pyridazin-3-one
CID 114393657
4-Chloro-5-[(2-methylcyclohexyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114432436

Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-difluorocyclohexyl)methyl]-5-(methylamino)pyridazin-3-one?
The IUPAC name of 2-[(3,3-difluorocyclohexyl)methyl]-5-(methylamino)pyridazin-3-one (CID 114226080) is 2-[(3,3-difluorocyclohexyl)methyl]-5-(methylamino)pyridazin-3-one.
What is the SMILES notation for 2-[(3,3-difluorocyclohexyl)methyl]-5-(methylamino)pyridazin-3-one?
The canonical SMILES for 2-[(3,3-difluorocyclohexyl)methyl]-5-(methylamino)pyridazin-3-one is CNc1cnn(CC2CCCC(F)(F)C2)c(=O)c1.
What is the InChIKey of 2-[(3,3-difluorocyclohexyl)methyl]-5-(methylamino)pyridazin-3-one?
The InChIKey is SLKHJQKLIQQKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3O/c1-15-10-5-11(18)17(16-7-10)8-9-3-2-4-12(13,14)6-9/h5,7,9,15H,2-4,6,8H2,1H3.
What are the key properties of 2-[(3,3-difluorocyclohexyl)methyl]-5-(methylamino)pyridazin-3-one?
2-[(3,3-difluorocyclohexyl)methyl]-5-(methylamino)pyridazin-3-one has a molecular weight of 257.28 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3-difluorocyclohexyl)methyl]-5-(methylamino)pyridazin-3-one is sourced from PubChem (CID 114226080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).