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

C10H12ClF2N3O2 — CID 106177919

IUPAC4-chloro-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NCC(F)(F)CO)c(Cl)c1=O
InChIInChI=1S/C10H12ClF2N3O2/c1-2-3-16-9(18)8(11)7(4-15-16)14-5-10(12,13)6-17/h2,4,14,17H,1,3,5-6H2
InChIKeyMFGUKXXFXPXDAA-UHFFFAOYSA-N
MW279.67 g/mol
LogP1.12
Rot. Bonds6

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

4-chloro-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-prop-2-enylpyridazin-3-one (PubChem CID 106177919) has the molecular formula C10H12ClF2N3O2 and a molecular weight of 279.67 g/mol. Its IUPAC name is 4-chloro-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-prop-2-enylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-prop-2-enylpyridazin-3-one
PubChem CID106177919
Molecular FormulaC10H12ClF2N3O2
Molecular Weight279.67 g/mol
Exact Mass279.06
IUPAC Name4-chloro-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NCC(F)(F)CO)c(Cl)c1=O
InChIInChI=1S/C10H12ClF2N3O2/c1-2-3-16-9(18)8(11)7(4-15-16)14-5-10(12,13)6-17/h2,4,14,17H,1,3,5-6H2
InChIKeyMFGUKXXFXPXDAA-UHFFFAOYSA-N
XLogP1.12
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.67
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-prop-2-enylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-prop-2-enylpyridazin-3-one (CID 106177919) is 4-chloro-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-prop-2-enylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-prop-2-enylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-prop-2-enylpyridazin-3-one is C=CCn1ncc(NCC(F)(F)CO)c(Cl)c1=O.
What is the InChIKey of 4-chloro-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-prop-2-enylpyridazin-3-one?
The InChIKey is MFGUKXXFXPXDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClF2N3O2/c1-2-3-16-9(18)8(11)7(4-15-16)14-5-10(12,13)6-17/h2,4,14,17H,1,3,5-6H2.
What are the key properties of 4-chloro-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-prop-2-enylpyridazin-3-one?
4-chloro-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-prop-2-enylpyridazin-3-one has a molecular weight of 279.67 g/mol, XLogP of 1.12, 6 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-prop-2-enylpyridazin-3-one is sourced from PubChem (CID 106177919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).