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

C9H12ClF2N3O2 — CID 114154399

IUPAC4-chloro-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-ethylpyridazin-3-one
SMILESCCn1ncc(NCC(F)(F)CO)c(Cl)c1=O
InChIInChI=1S/C9H12ClF2N3O2/c1-2-15-8(17)7(10)6(3-14-15)13-4-9(11,12)5-16/h3,13,16H,2,4-5H2,1H3
InChIKeyQWDBDXNOHLTGLG-UHFFFAOYSA-N
MW267.66 g/mol
LogP0.96
Rot. Bonds5

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

4-chloro-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-ethylpyridazin-3-one (PubChem CID 114154399) has the molecular formula C9H12ClF2N3O2 and a molecular weight of 267.66 g/mol. Its IUPAC name is 4-chloro-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-ethylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-ethylpyridazin-3-one
PubChem CID114154399
Molecular FormulaC9H12ClF2N3O2
Molecular Weight267.66 g/mol
Exact Mass267.06
IUPAC Name4-chloro-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-ethylpyridazin-3-one
SMILESCCn1ncc(NCC(F)(F)CO)c(Cl)c1=O
InChIInChI=1S/C9H12ClF2N3O2/c1-2-15-8(17)7(10)6(3-14-15)13-4-9(11,12)5-16/h3,13,16H,2,4-5H2,1H3
InChIKeyQWDBDXNOHLTGLG-UHFFFAOYSA-N
XLogP0.96
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.66
LogP ≤ 50.96
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-ethylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-ethylpyridazin-3-one (CID 114154399) is 4-chloro-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-ethylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-ethylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-ethylpyridazin-3-one is CCn1ncc(NCC(F)(F)CO)c(Cl)c1=O.
What is the InChIKey of 4-chloro-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-ethylpyridazin-3-one?
The InChIKey is QWDBDXNOHLTGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClF2N3O2/c1-2-15-8(17)7(10)6(3-14-15)13-4-9(11,12)5-16/h3,13,16H,2,4-5H2,1H3.
What are the key properties of 4-chloro-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-ethylpyridazin-3-one?
4-chloro-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-ethylpyridazin-3-one has a molecular weight of 267.66 g/mol, XLogP of 0.96, 5 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-ethylpyridazin-3-one is sourced from PubChem (CID 114154399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).