5-amino-2-(3-chloro-3,3-difluoropropyl)pyridazin-3-one

C7H8ClF2N3O — CID 164656552

IUPAC5-amino-2-(3-chloro-3,3-difluoropropyl)pyridazin-3-one
SMILESNc1cnn(CCC(F)(F)Cl)c(=O)c1
InChIInChI=1S/C7H8ClF2N3O/c8-7(9,10)1-2-13-6(14)3-5(11)4-12-13/h3-4H,1-2,11H2
InChIKeyRIYVFDPPPOYCSA-UHFFFAOYSA-N
MW223.61 g/mol
LogP1.05
Rot. Bonds3

About 5-amino-2-(3-chloro-3,3-difluoropropyl)pyridazin-3-one

5-amino-2-(3-chloro-3,3-difluoropropyl)pyridazin-3-one (PubChem CID 164656552) has the molecular formula C7H8ClF2N3O and a molecular weight of 223.61 g/mol. Its IUPAC name is 5-amino-2-(3-chloro-3,3-difluoropropyl)pyridazin-3-one.

Molecular Properties

Compound Name5-amino-2-(3-chloro-3,3-difluoropropyl)pyridazin-3-one
PubChem CID164656552
Molecular FormulaC7H8ClF2N3O
Molecular Weight223.61 g/mol
Exact Mass223.03
IUPAC Name5-amino-2-(3-chloro-3,3-difluoropropyl)pyridazin-3-one
SMILESNc1cnn(CCC(F)(F)Cl)c(=O)c1
InChIInChI=1S/C7H8ClF2N3O/c8-7(9,10)1-2-13-6(14)3-5(11)4-12-13/h3-4H,1-2,11H2
InChIKeyRIYVFDPPPOYCSA-UHFFFAOYSA-N
XLogP1.05
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.61
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Chloro-2-prop-2-enyl-5-(4,4,4-trifluorobutan-2-ylamino)pyridazin-3-one
CID 105940460
4-Chloro-2-prop-2-enyl-5-(2,2,3,3-tetrafluoropropylamino)pyridazin-3-one
CID 106293862
4-Chloro-5-(prop-2-enylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 113584670
4-(3,3,3-trifluoropropylamino)-1H-pyridazin-6-one
CID 114392180
4-Chloro-2-prop-2-enyl-5-(2,2,2-trifluoroethylamino)pyridazin-3-one
CID 114432321
5-Amino-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114432872
4-Chloro-2-prop-2-enyl-5-(3,3,3-trifluoropropylamino)pyridazin-3-one
CID 114437618
4-Chloro-5-(2,2-difluoroethylamino)-2-prop-2-enylpyridazin-3-one
CID 114440772
4-Chloro-2-prop-2-enyl-5-(4,4,4-trifluorobutylamino)pyridazin-3-one
CID 114440817
4-Chloro-5-(2-chloroprop-2-enylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114441931
5-(But-3-enylamino)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114441997
5-[[(E)-4-aminobut-2-enyl]amino]-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114447223

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(3-chloro-3,3-difluoropropyl)pyridazin-3-one?
The IUPAC name of 5-amino-2-(3-chloro-3,3-difluoropropyl)pyridazin-3-one (CID 164656552) is 5-amino-2-(3-chloro-3,3-difluoropropyl)pyridazin-3-one.
What is the SMILES notation for 5-amino-2-(3-chloro-3,3-difluoropropyl)pyridazin-3-one?
The canonical SMILES for 5-amino-2-(3-chloro-3,3-difluoropropyl)pyridazin-3-one is Nc1cnn(CCC(F)(F)Cl)c(=O)c1.
What is the InChIKey of 5-amino-2-(3-chloro-3,3-difluoropropyl)pyridazin-3-one?
The InChIKey is RIYVFDPPPOYCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClF2N3O/c8-7(9,10)1-2-13-6(14)3-5(11)4-12-13/h3-4H,1-2,11H2.
What are the key properties of 5-amino-2-(3-chloro-3,3-difluoropropyl)pyridazin-3-one?
5-amino-2-(3-chloro-3,3-difluoropropyl)pyridazin-3-one has a molecular weight of 223.61 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(3-chloro-3,3-difluoropropyl)pyridazin-3-one is sourced from PubChem (CID 164656552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).