5-chloro-2-prop-2-ynyl-4-(4,4,4-trifluorobutylamino)pyridazin-3-one

C11H11ClF3N3O — CID 114440826

IUPAC5-chloro-2-prop-2-ynyl-4-(4,4,4-trifluorobutylamino)pyridazin-3-one
SMILESC#CCn1ncc(Cl)c(NCCCC(F)(F)F)c1=O
InChIInChI=1S/C11H11ClF3N3O/c1-2-6-18-10(19)9(8(12)7-17-18)16-5-3-4-11(13,14)15/h1,7,16H,3-6H2
InChIKeyGBDVXZQMQYXSHJ-UHFFFAOYSA-N
MW293.68 g/mol
LogP2.28
Rot. Bonds5

About 5-chloro-2-prop-2-ynyl-4-(4,4,4-trifluorobutylamino)pyridazin-3-one

5-chloro-2-prop-2-ynyl-4-(4,4,4-trifluorobutylamino)pyridazin-3-one (PubChem CID 114440826) has the molecular formula C11H11ClF3N3O and a molecular weight of 293.68 g/mol. Its IUPAC name is 5-chloro-2-prop-2-ynyl-4-(4,4,4-trifluorobutylamino)pyridazin-3-one.

Molecular Properties

Compound Name5-chloro-2-prop-2-ynyl-4-(4,4,4-trifluorobutylamino)pyridazin-3-one
PubChem CID114440826
Molecular FormulaC11H11ClF3N3O
Molecular Weight293.68 g/mol
Exact Mass293.05
IUPAC Name5-chloro-2-prop-2-ynyl-4-(4,4,4-trifluorobutylamino)pyridazin-3-one
SMILESC#CCn1ncc(Cl)c(NCCCC(F)(F)F)c1=O
InChIInChI=1S/C11H11ClF3N3O/c1-2-6-18-10(19)9(8(12)7-17-18)16-5-3-4-11(13,14)15/h1,7,16H,3-6H2
InChIKeyGBDVXZQMQYXSHJ-UHFFFAOYSA-N
XLogP2.28
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.68
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(butylamino)-5-chloro-2-prop-2-ynylpyridazin-3-one
CID 114432159
5-chloro-4-(propylamino)-2-prop-2-ynylpyridazin-3-one
CID 114431283
5-chloro-4-(2-methylsulfinylethylamino)-2-prop-2-ynylpyridazin-3-one
CID 114442355
5-chloro-4-(3-hydroxypentylamino)-2-prop-2-ynylpyridazin-3-one
CID 114442936
5-chloro-2-(cyclopropylmethyl)-4-(5,5,5-trifluoropentylamino)pyridazin-3-one
CID 114440834
5-chloro-4-[(4-hydroxy-2,2-dimethylbutyl)amino]-2-prop-2-ynylpyridazin-3-one
CID 106148895
methyl 3-[(5-chloro-3-oxo-2-prop-2-ynylpyridazin-4-yl)amino]propanoate
CID 114434148
5-chloro-4-[[2-(dimethylamino)-2-methylpropyl]amino]-2-prop-2-ynylpyridazin-3-one
CID 114436161
5-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-prop-2-ynylpyridazin-3-one
CID 107851292
5-chloro-4-[(3-hydroxy-2-methylbutan-2-yl)amino]-2-prop-2-ynylpyridazin-3-one
CID 114443217
5-chloro-4-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-prop-2-ynylpyridazin-3-one
CID 107153197
5-chloro-4-[2-(1-methylimidazol-2-yl)ethylamino]-2-prop-2-ynylpyridazin-3-one
CID 114434892

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-prop-2-ynyl-4-(4,4,4-trifluorobutylamino)pyridazin-3-one?
The IUPAC name of 5-chloro-2-prop-2-ynyl-4-(4,4,4-trifluorobutylamino)pyridazin-3-one (CID 114440826) is 5-chloro-2-prop-2-ynyl-4-(4,4,4-trifluorobutylamino)pyridazin-3-one.
What is the SMILES notation for 5-chloro-2-prop-2-ynyl-4-(4,4,4-trifluorobutylamino)pyridazin-3-one?
The canonical SMILES for 5-chloro-2-prop-2-ynyl-4-(4,4,4-trifluorobutylamino)pyridazin-3-one is C#CCn1ncc(Cl)c(NCCCC(F)(F)F)c1=O.
What is the InChIKey of 5-chloro-2-prop-2-ynyl-4-(4,4,4-trifluorobutylamino)pyridazin-3-one?
The InChIKey is GBDVXZQMQYXSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF3N3O/c1-2-6-18-10(19)9(8(12)7-17-18)16-5-3-4-11(13,14)15/h1,7,16H,3-6H2.
What are the key properties of 5-chloro-2-prop-2-ynyl-4-(4,4,4-trifluorobutylamino)pyridazin-3-one?
5-chloro-2-prop-2-ynyl-4-(4,4,4-trifluorobutylamino)pyridazin-3-one has a molecular weight of 293.68 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-prop-2-ynyl-4-(4,4,4-trifluorobutylamino)pyridazin-3-one is sourced from PubChem (CID 114440826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).