5-chloro-4-[[(3S)-3-fluorooxan-3-yl]-methylamino]-1H-pyridazin-6-one

C10H13ClFN3O2 — CID 168963454

IUPAC5-chloro-4-[[(3S)-3-fluorooxan-3-yl]-methylamino]-1H-pyridazin-6-one
SMILESCN(c1cn[nH]c(=O)c1Cl)[C@]1(F)CCCOC1
InChIInChI=1S/C10H13ClFN3O2/c1-15(10(12)3-2-4-17-6-10)7-5-13-14-9(16)8(7)11/h5H,2-4,6H2,1H3,(H,14,16)/t10-/m1/s1
InChIKeyODIXLNIFYXWQQR-SNVBAGLBSA-N
MW261.68 g/mol
LogP1.34
Rot. Bonds2

About 5-chloro-4-[[(3S)-3-fluorooxan-3-yl]-methylamino]-1H-pyridazin-6-one

5-chloro-4-[[(3S)-3-fluorooxan-3-yl]-methylamino]-1H-pyridazin-6-one (PubChem CID 168963454) has the molecular formula C10H13ClFN3O2 and a molecular weight of 261.68 g/mol. Its IUPAC name is 5-chloro-4-[[(3S)-3-fluorooxan-3-yl]-methylamino]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-chloro-4-[[(3S)-3-fluorooxan-3-yl]-methylamino]-1H-pyridazin-6-one
PubChem CID168963454
Molecular FormulaC10H13ClFN3O2
Molecular Weight261.68 g/mol
Exact Mass261.07
IUPAC Name5-chloro-4-[[(3S)-3-fluorooxan-3-yl]-methylamino]-1H-pyridazin-6-one
SMILESCN(c1cn[nH]c(=O)c1Cl)[C@]1(F)CCCOC1
InChIInChI=1S/C10H13ClFN3O2/c1-15(10(12)3-2-4-17-6-10)7-5-13-14-9(16)8(7)11/h5H,2-4,6H2,1H3,(H,14,16)/t10-/m1/s1
InChIKeyODIXLNIFYXWQQR-SNVBAGLBSA-N
XLogP1.34
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.68
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[(3S)-3-fluorooxan-3-yl]-methylamino]-1H-pyridazin-6-one?
The IUPAC name of 5-chloro-4-[[(3S)-3-fluorooxan-3-yl]-methylamino]-1H-pyridazin-6-one (CID 168963454) is 5-chloro-4-[[(3S)-3-fluorooxan-3-yl]-methylamino]-1H-pyridazin-6-one.
What is the SMILES notation for 5-chloro-4-[[(3S)-3-fluorooxan-3-yl]-methylamino]-1H-pyridazin-6-one?
The canonical SMILES for 5-chloro-4-[[(3S)-3-fluorooxan-3-yl]-methylamino]-1H-pyridazin-6-one is CN(c1cn[nH]c(=O)c1Cl)[C@]1(F)CCCOC1.
What is the InChIKey of 5-chloro-4-[[(3S)-3-fluorooxan-3-yl]-methylamino]-1H-pyridazin-6-one?
The InChIKey is ODIXLNIFYXWQQR-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H13ClFN3O2/c1-15(10(12)3-2-4-17-6-10)7-5-13-14-9(16)8(7)11/h5H,2-4,6H2,1H3,(H,14,16)/t10-/m1/s1.
What are the key properties of 5-chloro-4-[[(3S)-3-fluorooxan-3-yl]-methylamino]-1H-pyridazin-6-one?
5-chloro-4-[[(3S)-3-fluorooxan-3-yl]-methylamino]-1H-pyridazin-6-one has a molecular weight of 261.68 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[(3S)-3-fluorooxan-3-yl]-methylamino]-1H-pyridazin-6-one is sourced from PubChem (CID 168963454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).