4-chloro-5-[2-(2,2-difluoroethoxy)ethylamino]-2-methylpyridazin-3-one

C9H12ClF2N3O2 — CID 103081449

IUPAC4-chloro-5-[2-(2,2-difluoroethoxy)ethylamino]-2-methylpyridazin-3-one
SMILESCn1ncc(NCCOCC(F)F)c(Cl)c1=O
InChIInChI=1S/C9H12ClF2N3O2/c1-15-9(16)8(10)6(4-14-15)13-2-3-17-5-7(11)12/h4,7,13H,2-3,5H2,1H3
InChIKeyHXJUQSXZAUPWGO-UHFFFAOYSA-N
MW267.66 g/mol
LogP1.13
Rot. Bonds6

About 4-chloro-5-[2-(2,2-difluoroethoxy)ethylamino]-2-methylpyridazin-3-one

4-chloro-5-[2-(2,2-difluoroethoxy)ethylamino]-2-methylpyridazin-3-one (PubChem CID 103081449) has the molecular formula C9H12ClF2N3O2 and a molecular weight of 267.66 g/mol. Its IUPAC name is 4-chloro-5-[2-(2,2-difluoroethoxy)ethylamino]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[2-(2,2-difluoroethoxy)ethylamino]-2-methylpyridazin-3-one
PubChem CID103081449
Molecular FormulaC9H12ClF2N3O2
Molecular Weight267.66 g/mol
Exact Mass267.06
IUPAC Name4-chloro-5-[2-(2,2-difluoroethoxy)ethylamino]-2-methylpyridazin-3-one
SMILESCn1ncc(NCCOCC(F)F)c(Cl)c1=O
InChIInChI=1S/C9H12ClF2N3O2/c1-15-9(16)8(10)6(4-14-15)13-2-3-17-5-7(11)12/h4,7,13H,2-3,5H2,1H3
InChIKeyHXJUQSXZAUPWGO-UHFFFAOYSA-N
XLogP1.13
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.66
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-chloro-4-(2-methoxyethylamino)-1H-pyridazin-6-one
CID 1646750
4-(2-propoxyethylamino)-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 153358095
4-Chloro-2-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazin-3-one
CID 36250548
4-Chloro-5-(2-methoxypropylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 102698960
4-Chloro-2-(2-methoxyethyl)-5-[2-(trifluoromethylsulfanyl)ethylamino]pyridazin-3-one
CID 102809284
4-Bromo-5-[2-(2,2-difluoroethoxy)ethylamino]-2-methylpyridazin-3-one
CID 103081312
5-chloro-4-[2-(2,2-difluoroethoxy)ethylamino]-1H-pyridazin-6-one
CID 103081442
4-Chloro-5-[2-(2,2-difluoroethoxy)ethylamino]-2-(2-methoxyethyl)pyridazin-3-one
CID 103081526
5-(Ethylamino)-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-one
CID 103219215
4-Chloro-5-(morpholin-3-ylmethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 103549349
4-Chloro-5-[(3,3-difluoro-2-hydroxypropyl)amino]-2-methylpyridazin-3-one
CID 103731264
4-Chloro-2-(2-methoxyethyl)-5-(4,4,4-trifluorobutan-2-ylamino)pyridazin-3-one
CID 104854507

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[2-(2,2-difluoroethoxy)ethylamino]-2-methylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[2-(2,2-difluoroethoxy)ethylamino]-2-methylpyridazin-3-one (CID 103081449) is 4-chloro-5-[2-(2,2-difluoroethoxy)ethylamino]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[2-(2,2-difluoroethoxy)ethylamino]-2-methylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[2-(2,2-difluoroethoxy)ethylamino]-2-methylpyridazin-3-one is Cn1ncc(NCCOCC(F)F)c(Cl)c1=O.
What is the InChIKey of 4-chloro-5-[2-(2,2-difluoroethoxy)ethylamino]-2-methylpyridazin-3-one?
The InChIKey is HXJUQSXZAUPWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClF2N3O2/c1-15-9(16)8(10)6(4-14-15)13-2-3-17-5-7(11)12/h4,7,13H,2-3,5H2,1H3.
What are the key properties of 4-chloro-5-[2-(2,2-difluoroethoxy)ethylamino]-2-methylpyridazin-3-one?
4-chloro-5-[2-(2,2-difluoroethoxy)ethylamino]-2-methylpyridazin-3-one has a molecular weight of 267.66 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[2-(2,2-difluoroethoxy)ethylamino]-2-methylpyridazin-3-one is sourced from PubChem (CID 103081449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).