2-butyl-4-chloro-5-[(2,2-difluoro-3-hydroxypropyl)amino]pyridazin-3-one

C11H16ClF2N3O2 — CID 106177977

IUPAC2-butyl-4-chloro-5-[(2,2-difluoro-3-hydroxypropyl)amino]pyridazin-3-one
SMILESCCCCn1ncc(NCC(F)(F)CO)c(Cl)c1=O
InChIInChI=1S/C11H16ClF2N3O2/c1-2-3-4-17-10(19)9(12)8(5-16-17)15-6-11(13,14)7-18/h5,15,18H,2-4,6-7H2,1H3
InChIKeyKVELSVQOAOCRBK-UHFFFAOYSA-N
MW295.72 g/mol
LogP1.74
Rot. Bonds7

About 2-butyl-4-chloro-5-[(2,2-difluoro-3-hydroxypropyl)amino]pyridazin-3-one

2-butyl-4-chloro-5-[(2,2-difluoro-3-hydroxypropyl)amino]pyridazin-3-one (PubChem CID 106177977) has the molecular formula C11H16ClF2N3O2 and a molecular weight of 295.72 g/mol. Its IUPAC name is 2-butyl-4-chloro-5-[(2,2-difluoro-3-hydroxypropyl)amino]pyridazin-3-one.

Molecular Properties

Compound Name2-butyl-4-chloro-5-[(2,2-difluoro-3-hydroxypropyl)amino]pyridazin-3-one
PubChem CID106177977
Molecular FormulaC11H16ClF2N3O2
Molecular Weight295.72 g/mol
Exact Mass295.09
IUPAC Name2-butyl-4-chloro-5-[(2,2-difluoro-3-hydroxypropyl)amino]pyridazin-3-one
SMILESCCCCn1ncc(NCC(F)(F)CO)c(Cl)c1=O
InChIInChI=1S/C11H16ClF2N3O2/c1-2-3-4-17-10(19)9(12)8(5-16-17)15-6-11(13,14)7-18/h5,15,18H,2-4,6-7H2,1H3
InChIKeyKVELSVQOAOCRBK-UHFFFAOYSA-N
XLogP1.74
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.72
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-chloro-5-[(2,2-difluoro-3-hydroxypropyl)amino]pyridazin-3-one?
The IUPAC name of 2-butyl-4-chloro-5-[(2,2-difluoro-3-hydroxypropyl)amino]pyridazin-3-one (CID 106177977) is 2-butyl-4-chloro-5-[(2,2-difluoro-3-hydroxypropyl)amino]pyridazin-3-one.
What is the SMILES notation for 2-butyl-4-chloro-5-[(2,2-difluoro-3-hydroxypropyl)amino]pyridazin-3-one?
The canonical SMILES for 2-butyl-4-chloro-5-[(2,2-difluoro-3-hydroxypropyl)amino]pyridazin-3-one is CCCCn1ncc(NCC(F)(F)CO)c(Cl)c1=O.
What is the InChIKey of 2-butyl-4-chloro-5-[(2,2-difluoro-3-hydroxypropyl)amino]pyridazin-3-one?
The InChIKey is KVELSVQOAOCRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClF2N3O2/c1-2-3-4-17-10(19)9(12)8(5-16-17)15-6-11(13,14)7-18/h5,15,18H,2-4,6-7H2,1H3.
What are the key properties of 2-butyl-4-chloro-5-[(2,2-difluoro-3-hydroxypropyl)amino]pyridazin-3-one?
2-butyl-4-chloro-5-[(2,2-difluoro-3-hydroxypropyl)amino]pyridazin-3-one has a molecular weight of 295.72 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-chloro-5-[(2,2-difluoro-3-hydroxypropyl)amino]pyridazin-3-one is sourced from PubChem (CID 106177977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).