4-chloro-5-[(2-methoxy-2-methylpropyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one

C11H15ClF3N3O2 — CID 114441809

IUPAC4-chloro-5-[(2-methoxy-2-methylpropyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCOC(C)(C)CNc1cnn(CC(F)(F)F)c(=O)c1Cl
InChIInChI=1S/C11H15ClF3N3O2/c1-10(2,20-3)5-16-7-4-17-18(6-11(13,14)15)9(19)8(7)12/h4,16H,5-6H2,1-3H3
InChIKeyMJCJLQMMWASPTK-UHFFFAOYSA-N
MW313.71 g/mol
LogP2.30
Rot. Bonds5

About 4-chloro-5-[(2-methoxy-2-methylpropyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one

4-chloro-5-[(2-methoxy-2-methylpropyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 114441809) has the molecular formula C11H15ClF3N3O2 and a molecular weight of 313.71 g/mol. Its IUPAC name is 4-chloro-5-[(2-methoxy-2-methylpropyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[(2-methoxy-2-methylpropyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID114441809
Molecular FormulaC11H15ClF3N3O2
Molecular Weight313.71 g/mol
Exact Mass313.08
IUPAC Name4-chloro-5-[(2-methoxy-2-methylpropyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCOC(C)(C)CNc1cnn(CC(F)(F)F)c(=O)c1Cl
InChIInChI=1S/C11H15ClF3N3O2/c1-10(2,20-3)5-16-7-4-17-18(6-11(13,14)15)9(19)8(7)12/h4,16H,5-6H2,1-3H3
InChIKeyMJCJLQMMWASPTK-UHFFFAOYSA-N
XLogP2.30
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.71
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-5-(prop-2-ynylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114436888
4-chloro-5-(2-methylsulfanylpropylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114442020
4-chloro-5-(3-methylbutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114432239
4-chloro-5-(3-methylsulfanylpropylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114438289
4-chloro-5-(2-chloroprop-2-enylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114441931
2-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-N,N-dimethylacetamide
CID 114433018
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
2-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]ethyl carbamate
CID 114441267
4-chloro-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114435044
4-chloro-5-(pentan-3-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114431618
4-chloro-5-(1-methoxybutan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114438629

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(2-methoxy-2-methylpropyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-[(2-methoxy-2-methylpropyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 114441809) is 4-chloro-5-[(2-methoxy-2-methylpropyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[(2-methoxy-2-methylpropyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[(2-methoxy-2-methylpropyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one is COC(C)(C)CNc1cnn(CC(F)(F)F)c(=O)c1Cl.
What is the InChIKey of 4-chloro-5-[(2-methoxy-2-methylpropyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is MJCJLQMMWASPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClF3N3O2/c1-10(2,20-3)5-16-7-4-17-18(6-11(13,14)15)9(19)8(7)12/h4,16H,5-6H2,1-3H3.
What are the key properties of 4-chloro-5-[(2-methoxy-2-methylpropyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
4-chloro-5-[(2-methoxy-2-methylpropyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 313.71 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(2-methoxy-2-methylpropyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 114441809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).