4-chloro-5-(3-methylbutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one

C11H15ClF3N3O — CID 114432239

IUPAC4-chloro-5-(3-methylbutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCC(C)CCNc1cnn(CC(F)(F)F)c(=O)c1Cl
InChIInChI=1S/C11H15ClF3N3O/c1-7(2)3-4-16-8-5-17-18(6-11(13,14)15)10(19)9(8)12/h5,7,16H,3-4,6H2,1-2H3
InChIKeyRQENKVZEGFQFCJ-UHFFFAOYSA-N
MW297.71 g/mol
LogP2.92
Rot. Bonds5

About 4-chloro-5-(3-methylbutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one

4-chloro-5-(3-methylbutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 114432239) has the molecular formula C11H15ClF3N3O and a molecular weight of 297.71 g/mol. Its IUPAC name is 4-chloro-5-(3-methylbutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-(3-methylbutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID114432239
Molecular FormulaC11H15ClF3N3O
Molecular Weight297.71 g/mol
Exact Mass297.09
IUPAC Name4-chloro-5-(3-methylbutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCC(C)CCNc1cnn(CC(F)(F)F)c(=O)c1Cl
InChIInChI=1S/C11H15ClF3N3O/c1-7(2)3-4-16-8-5-17-18(6-11(13,14)15)10(19)9(8)12/h5,7,16H,3-4,6H2,1-2H3
InChIKeyRQENKVZEGFQFCJ-UHFFFAOYSA-N
XLogP2.92
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.71
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-2-ethyl-5-(3-methylbutylamino)pyridazin-3-one
CID 114432236
4-chloro-5-[2-(2-hydroxypropylamino)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114447244
4-chloro-5-(3-methylsulfanylpropylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114438289
4-chloro-5-(2-methylsulfanylpropylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114442020
4-chloro-5-(2-cyclopropylethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114439470
5-(but-3-ynylamino)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114438427
4-chloro-5-(prop-2-ynylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114436888
5-[(2-amino-3-hydroxybutyl)amino]-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114445574
4-chloro-5-[(2-methoxy-2-methylpropyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114441809
3-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-N-ethylpropanamide
CID 114441611
2-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]ethyl carbamate
CID 114441267
4-chloro-5-(pentan-3-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114431618

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(3-methylbutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-(3-methylbutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 114432239) is 4-chloro-5-(3-methylbutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-(3-methylbutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-(3-methylbutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is CC(C)CCNc1cnn(CC(F)(F)F)c(=O)c1Cl.
What is the InChIKey of 4-chloro-5-(3-methylbutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is RQENKVZEGFQFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClF3N3O/c1-7(2)3-4-16-8-5-17-18(6-11(13,14)15)10(19)9(8)12/h5,7,16H,3-4,6H2,1-2H3.
What are the key properties of 4-chloro-5-(3-methylbutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
4-chloro-5-(3-methylbutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 297.71 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(3-methylbutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 114432239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).