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

C10H14ClF2N3O3 — CID 104858548

IUPAC4-chloro-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-(2-methoxyethyl)pyridazin-3-one
SMILESCOCCn1ncc(NCC(F)(F)CO)c(Cl)c1=O
InChIInChI=1S/C10H14ClF2N3O3/c1-19-3-2-16-9(18)8(11)7(4-15-16)14-5-10(12,13)6-17/h4,14,17H,2-3,5-6H2,1H3
InChIKeyJWFAILWJOZQGED-UHFFFAOYSA-N
MW297.69 g/mol
LogP0.58
Rot. Bonds7

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

4-chloro-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-(2-methoxyethyl)pyridazin-3-one (PubChem CID 104858548) has the molecular formula C10H14ClF2N3O3 and a molecular weight of 297.69 g/mol. Its IUPAC name is 4-chloro-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-(2-methoxyethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-(2-methoxyethyl)pyridazin-3-one
PubChem CID104858548
Molecular FormulaC10H14ClF2N3O3
Molecular Weight297.69 g/mol
Exact Mass297.07
IUPAC Name4-chloro-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-(2-methoxyethyl)pyridazin-3-one
SMILESCOCCn1ncc(NCC(F)(F)CO)c(Cl)c1=O
InChIInChI=1S/C10H14ClF2N3O3/c1-19-3-2-16-9(18)8(11)7(4-15-16)14-5-10(12,13)6-17/h4,14,17H,2-3,5-6H2,1H3
InChIKeyJWFAILWJOZQGED-UHFFFAOYSA-N
XLogP0.58
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.69
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-(2-methoxyethyl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-(2-methoxyethyl)pyridazin-3-one (CID 104858548) is 4-chloro-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-(2-methoxyethyl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-(2-methoxyethyl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-(2-methoxyethyl)pyridazin-3-one is COCCn1ncc(NCC(F)(F)CO)c(Cl)c1=O.
What is the InChIKey of 4-chloro-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-(2-methoxyethyl)pyridazin-3-one?
The InChIKey is JWFAILWJOZQGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClF2N3O3/c1-19-3-2-16-9(18)8(11)7(4-15-16)14-5-10(12,13)6-17/h4,14,17H,2-3,5-6H2,1H3.
What are the key properties of 4-chloro-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-(2-methoxyethyl)pyridazin-3-one?
4-chloro-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-(2-methoxyethyl)pyridazin-3-one has a molecular weight of 297.69 g/mol, XLogP of 0.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-(2-methoxyethyl)pyridazin-3-one is sourced from PubChem (CID 104858548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).