3-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-N-ethylpropanamide

C11H14ClF3N4O2 — CID 114441611

IUPAC3-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-N-ethylpropanamide
SMILESCCNC(=O)CCNc1cnn(CC(F)(F)F)c(=O)c1Cl
InChIInChI=1S/C11H14ClF3N4O2/c1-2-16-8(20)3-4-17-7-5-18-19(6-11(13,14)15)10(21)9(7)12/h5,17H,2-4,6H2,1H3,(H,16,20)
InChIKeyIXQWHTIDDJIBDM-UHFFFAOYSA-N
MW326.71 g/mol
LogP1.40
Rot. Bonds6

About 3-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-N-ethylpropanamide

3-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-N-ethylpropanamide (PubChem CID 114441611) has the molecular formula C11H14ClF3N4O2 and a molecular weight of 326.71 g/mol. Its IUPAC name is 3-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-N-ethylpropanamide.

Molecular Properties

Compound Name3-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-N-ethylpropanamide
PubChem CID114441611
Molecular FormulaC11H14ClF3N4O2
Molecular Weight326.71 g/mol
Exact Mass326.08
IUPAC Name3-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-N-ethylpropanamide
SMILESCCNC(=O)CCNc1cnn(CC(F)(F)F)c(=O)c1Cl
InChIInChI=1S/C11H14ClF3N4O2/c1-2-16-8(20)3-4-17-7-5-18-19(6-11(13,14)15)10(21)9(7)12/h5,17H,2-4,6H2,1H3,(H,16,20)
InChIKeyIXQWHTIDDJIBDM-UHFFFAOYSA-N
XLogP1.40
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.71
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(1-butyl-5-chloro-6-oxopyridazin-4-yl)amino]-N-ethylpropanamide
CID 114441609
4-chloro-5-(3-methylbutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114432239
2-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]ethyl carbamate
CID 114441267
4-chloro-5-(3-methylsulfanylpropylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114438289
5-(but-3-ynylamino)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114438427
4-chloro-5-(2-cyclopropylethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114439470
4-chloro-5-(prop-2-ynylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114436888
4-chloro-5-[(2-methoxy-2-methylpropyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114441809
4-chloro-5-(2-chloroprop-2-enylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114441931
4-chloro-5-(pentan-3-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114431618
5-[(2-amino-3-hydroxybutyl)amino]-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114445574
4-chloro-5-(cyclobutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114437020

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-N-ethylpropanamide?
The IUPAC name of 3-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-N-ethylpropanamide (CID 114441611) is 3-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-N-ethylpropanamide.
What is the SMILES notation for 3-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-N-ethylpropanamide?
The canonical SMILES for 3-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-N-ethylpropanamide is CCNC(=O)CCNc1cnn(CC(F)(F)F)c(=O)c1Cl.
What is the InChIKey of 3-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-N-ethylpropanamide?
The InChIKey is IXQWHTIDDJIBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClF3N4O2/c1-2-16-8(20)3-4-17-7-5-18-19(6-11(13,14)15)10(21)9(7)12/h5,17H,2-4,6H2,1H3,(H,16,20).
What are the key properties of 3-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-N-ethylpropanamide?
3-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-N-ethylpropanamide has a molecular weight of 326.71 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-N-ethylpropanamide is sourced from PubChem (CID 114441611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).