2-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]ethyl carbamate

C9H10ClF3N4O3 — CID 114441267

IUPAC2-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]ethyl carbamate
SMILESNC(=O)OCCNc1cnn(CC(F)(F)F)c(=O)c1Cl
InChIInChI=1S/C9H10ClF3N4O3/c10-6-5(15-1-2-20-8(14)19)3-16-17(7(6)18)4-9(11,12)13/h3,15H,1-2,4H2,(H2,14,19)
InChIKeyGFGRJNUTMVZCFU-UHFFFAOYSA-N
MW314.65 g/mol
LogP0.97
Rot. Bonds5

About 2-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]ethyl carbamate

2-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]ethyl carbamate (PubChem CID 114441267) has the molecular formula C9H10ClF3N4O3 and a molecular weight of 314.65 g/mol. Its IUPAC name is 2-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]ethyl carbamate.

Molecular Properties

Compound Name2-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]ethyl carbamate
PubChem CID114441267
Molecular FormulaC9H10ClF3N4O3
Molecular Weight314.65 g/mol
Exact Mass314.04
IUPAC Name2-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]ethyl carbamate
SMILESNC(=O)OCCNc1cnn(CC(F)(F)F)c(=O)c1Cl
InChIInChI=1S/C9H10ClF3N4O3/c10-6-5(15-1-2-20-8(14)19)3-16-17(7(6)18)4-9(11,12)13/h3,15H,1-2,4H2,(H2,14,19)
InChIKeyGFGRJNUTMVZCFU-UHFFFAOYSA-N
XLogP0.97
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.65
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-chloro-1-(2-hydroxyethyl)-6-oxopyridazin-4-yl]amino]ethyl carbamate
CID 114441285
2-[[5-chloro-1-[2-(dimethylamino)ethyl]-6-oxopyridazin-4-yl]amino]ethyl carbamate
CID 114441286
3-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-N-ethylpropanamide
CID 114441611
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-(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-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
2-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]-N,N-dimethylacetamide
CID 114433018
4-chloro-5-[2-(2-hydroxypropylamino)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114447244
4-chloro-5-(prop-2-ynylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114436888

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]ethyl carbamate?
The IUPAC name of 2-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]ethyl carbamate (CID 114441267) is 2-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]ethyl carbamate.
What is the SMILES notation for 2-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]ethyl carbamate?
The canonical SMILES for 2-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]ethyl carbamate is NC(=O)OCCNc1cnn(CC(F)(F)F)c(=O)c1Cl.
What is the InChIKey of 2-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]ethyl carbamate?
The InChIKey is GFGRJNUTMVZCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClF3N4O3/c10-6-5(15-1-2-20-8(14)19)3-16-17(7(6)18)4-9(11,12)13/h3,15H,1-2,4H2,(H2,14,19).
What are the key properties of 2-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]ethyl carbamate?
2-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]ethyl carbamate has a molecular weight of 314.65 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridazin-4-yl]amino]ethyl carbamate is sourced from PubChem (CID 114441267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).