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

C8H10ClF2N3O2 — CID 104858428

IUPAC4-chloro-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methylpyridazin-3-one
SMILESCn1ncc(NCC(F)(F)CO)c(Cl)c1=O
InChIInChI=1S/C8H10ClF2N3O2/c1-14-7(16)6(9)5(2-13-14)12-3-8(10,11)4-15/h2,12,15H,3-4H2,1H3
InChIKeyIHYSJKWELWMUTK-UHFFFAOYSA-N
MW253.64 g/mol
LogP0.47
Rot. Bonds4

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

4-chloro-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methylpyridazin-3-one (PubChem CID 104858428) has the molecular formula C8H10ClF2N3O2 and a molecular weight of 253.64 g/mol. Its IUPAC name is 4-chloro-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methylpyridazin-3-one
PubChem CID104858428
Molecular FormulaC8H10ClF2N3O2
Molecular Weight253.64 g/mol
Exact Mass253.04
IUPAC Name4-chloro-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methylpyridazin-3-one
SMILESCn1ncc(NCC(F)(F)CO)c(Cl)c1=O
InChIInChI=1S/C8H10ClF2N3O2/c1-14-7(16)6(9)5(2-13-14)12-3-8(10,11)4-15/h2,12,15H,3-4H2,1H3
InChIKeyIHYSJKWELWMUTK-UHFFFAOYSA-N
XLogP0.47
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.64
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methylpyridazin-3-one (CID 104858428) is 4-chloro-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methylpyridazin-3-one is Cn1ncc(NCC(F)(F)CO)c(Cl)c1=O.
What is the InChIKey of 4-chloro-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methylpyridazin-3-one?
The InChIKey is IHYSJKWELWMUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClF2N3O2/c1-14-7(16)6(9)5(2-13-14)12-3-8(10,11)4-15/h2,12,15H,3-4H2,1H3.
What are the key properties of 4-chloro-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methylpyridazin-3-one?
4-chloro-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methylpyridazin-3-one has a molecular weight of 253.64 g/mol, XLogP of 0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methylpyridazin-3-one is sourced from PubChem (CID 104858428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).