4-chloro-5-[(1-hydroxy-3-methylcyclohexyl)methylamino]-2-propan-2-ylpyridazin-3-one

C15H24ClN3O2 — CID 114439346

IUPAC4-chloro-5-[(1-hydroxy-3-methylcyclohexyl)methylamino]-2-propan-2-ylpyridazin-3-one
SMILESCC1CCCC(O)(CNc2cnn(C(C)C)c(=O)c2Cl)C1
InChIInChI=1S/C15H24ClN3O2/c1-10(2)19-14(20)13(16)12(8-18-19)17-9-15(21)6-4-5-11(3)7-15/h8,10-11,17,21H,4-7,9H2,1-3H3
InChIKeyFZNBDSFPTKEIRU-UHFFFAOYSA-N
MW313.83 g/mol
LogP2.83
Rot. Bonds4

About 4-chloro-5-[(1-hydroxy-3-methylcyclohexyl)methylamino]-2-propan-2-ylpyridazin-3-one

4-chloro-5-[(1-hydroxy-3-methylcyclohexyl)methylamino]-2-propan-2-ylpyridazin-3-one (PubChem CID 114439346) has the molecular formula C15H24ClN3O2 and a molecular weight of 313.83 g/mol. Its IUPAC name is 4-chloro-5-[(1-hydroxy-3-methylcyclohexyl)methylamino]-2-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[(1-hydroxy-3-methylcyclohexyl)methylamino]-2-propan-2-ylpyridazin-3-one
PubChem CID114439346
Molecular FormulaC15H24ClN3O2
Molecular Weight313.83 g/mol
Exact Mass313.16
IUPAC Name4-chloro-5-[(1-hydroxy-3-methylcyclohexyl)methylamino]-2-propan-2-ylpyridazin-3-one
SMILESCC1CCCC(O)(CNc2cnn(C(C)C)c(=O)c2Cl)C1
InChIInChI=1S/C15H24ClN3O2/c1-10(2)19-14(20)13(16)12(8-18-19)17-9-15(21)6-4-5-11(3)7-15/h8,10-11,17,21H,4-7,9H2,1-3H3
InChIKeyFZNBDSFPTKEIRU-UHFFFAOYSA-N
XLogP2.83
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.83
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-5-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-2-propan-2-ylpyridazin-3-one
CID 106102296
4-chloro-5-[[1-(hydroxymethyl)cyclopentyl]methylamino]-2-propan-2-ylpyridazin-3-one
CID 114440727
4-chloro-5-[[1-(hydroxymethyl)cyclopropyl]methylamino]-2-propan-2-ylpyridazin-3-one
CID 114440791
3-[(1-hydroxy-3-methylcyclohexyl)methylamino]-1-(2-methylpropyl)pyrazin-2-one
CID 65118811
4-bromo-5-[(1-hydroxy-3-methylcyclohexyl)methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114439345
4-chloro-5-[(1-methylpyrrolidin-2-yl)methylamino]-2-propan-2-ylpyridazin-3-one
CID 106026687
4-chloro-5-[[1-(hydroxymethyl)cyclohexyl]amino]-2-propan-2-ylpyridazin-3-one
CID 114437206
4-chloro-5-(cyclohexylamino)-2-propan-2-ylpyridazin-3-one
CID 114431188
4-chloro-5-[(2,3-dimethylcyclopentyl)amino]-2-propan-2-ylpyridazin-3-one
CID 114439128
5-(butylamino)-4-chloro-2-propan-2-ylpyridazin-3-one
CID 114432150
4-chloro-5-[(1-ethylpyrrolidin-2-yl)methylamino]-2-propan-2-ylpyridazin-3-one
CID 114432598
4-chloro-5-[(1-hydroxycyclohexyl)methylamino]-2-(2-methoxyethyl)pyridazin-3-one
CID 115899027

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(1-hydroxy-3-methylcyclohexyl)methylamino]-2-propan-2-ylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[(1-hydroxy-3-methylcyclohexyl)methylamino]-2-propan-2-ylpyridazin-3-one (CID 114439346) is 4-chloro-5-[(1-hydroxy-3-methylcyclohexyl)methylamino]-2-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[(1-hydroxy-3-methylcyclohexyl)methylamino]-2-propan-2-ylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[(1-hydroxy-3-methylcyclohexyl)methylamino]-2-propan-2-ylpyridazin-3-one is CC1CCCC(O)(CNc2cnn(C(C)C)c(=O)c2Cl)C1.
What is the InChIKey of 4-chloro-5-[(1-hydroxy-3-methylcyclohexyl)methylamino]-2-propan-2-ylpyridazin-3-one?
The InChIKey is FZNBDSFPTKEIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClN3O2/c1-10(2)19-14(20)13(16)12(8-18-19)17-9-15(21)6-4-5-11(3)7-15/h8,10-11,17,21H,4-7,9H2,1-3H3.
What are the key properties of 4-chloro-5-[(1-hydroxy-3-methylcyclohexyl)methylamino]-2-propan-2-ylpyridazin-3-one?
4-chloro-5-[(1-hydroxy-3-methylcyclohexyl)methylamino]-2-propan-2-ylpyridazin-3-one has a molecular weight of 313.83 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(1-hydroxy-3-methylcyclohexyl)methylamino]-2-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 114439346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).