4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-methylpyridazin-3-one

C11H15ClFN3O2 — CID 170118730

IUPAC4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-methylpyridazin-3-one
SMILESCn1ncc(NC[C@@]2(F)CCCOC2)c(Cl)c1=O
InChIInChI=1S/C11H15ClFN3O2/c1-16-10(17)9(12)8(5-15-16)14-6-11(13)3-2-4-18-7-11/h5,14H,2-4,6-7H2,1H3/t11-/m0/s1
InChIKeyCXKVLXBNQFHAGG-NSHDSACASA-N
MW275.71 g/mol
LogP1.36
Rot. Bonds3

About 4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-methylpyridazin-3-one

4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-methylpyridazin-3-one (PubChem CID 170118730) has the molecular formula C11H15ClFN3O2 and a molecular weight of 275.71 g/mol. Its IUPAC name is 4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-methylpyridazin-3-one
PubChem CID170118730
Molecular FormulaC11H15ClFN3O2
Molecular Weight275.71 g/mol
Exact Mass275.08
IUPAC Name4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-methylpyridazin-3-one
SMILESCn1ncc(NC[C@@]2(F)CCCOC2)c(Cl)c1=O
InChIInChI=1S/C11H15ClFN3O2/c1-16-10(17)9(12)8(5-15-16)14-6-11(13)3-2-4-18-7-11/h5,14H,2-4,6-7H2,1H3/t11-/m0/s1
InChIKeyCXKVLXBNQFHAGG-NSHDSACASA-N
XLogP1.36
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.71
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-methylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-methylpyridazin-3-one (CID 170118730) is 4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-methylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-methylpyridazin-3-one is Cn1ncc(NC[C@@]2(F)CCCOC2)c(Cl)c1=O.
What is the InChIKey of 4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-methylpyridazin-3-one?
The InChIKey is CXKVLXBNQFHAGG-NSHDSACASA-N. The full InChI is InChI=1S/C11H15ClFN3O2/c1-16-10(17)9(12)8(5-15-16)14-6-11(13)3-2-4-18-7-11/h5,14H,2-4,6-7H2,1H3/t11-/m0/s1.
What are the key properties of 4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-methylpyridazin-3-one?
4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-methylpyridazin-3-one has a molecular weight of 275.71 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[[(3S)-3-fluorooxan-3-yl]methylamino]-2-methylpyridazin-3-one is sourced from PubChem (CID 170118730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).