5-[(1-amino-3-methylbutan-2-yl)amino]-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one

C11H16ClF3N4O — CID 114445709

IUPAC5-[(1-amino-3-methylbutan-2-yl)amino]-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCC(C)C(CN)Nc1cnn(CC(F)(F)F)c(=O)c1Cl
InChIInChI=1S/C11H16ClF3N4O/c1-6(2)7(3-16)18-8-4-17-19(5-11(13,14)15)10(20)9(8)12/h4,6-7,18H,3,5,16H2,1-2H3
InChIKeyYIAGAHFCJWGXPF-UHFFFAOYSA-N
MW312.72 g/mol
LogP1.85
Rot. Bonds5

About 5-[(1-amino-3-methylbutan-2-yl)amino]-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one

5-[(1-amino-3-methylbutan-2-yl)amino]-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 114445709) has the molecular formula C11H16ClF3N4O and a molecular weight of 312.72 g/mol. Its IUPAC name is 5-[(1-amino-3-methylbutan-2-yl)amino]-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name5-[(1-amino-3-methylbutan-2-yl)amino]-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID114445709
Molecular FormulaC11H16ClF3N4O
Molecular Weight312.72 g/mol
Exact Mass312.10
IUPAC Name5-[(1-amino-3-methylbutan-2-yl)amino]-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCC(C)C(CN)Nc1cnn(CC(F)(F)F)c(=O)c1Cl
InChIInChI=1S/C11H16ClF3N4O/c1-6(2)7(3-16)18-8-4-17-19(5-11(13,14)15)10(20)9(8)12/h4,6-7,18H,3,5,16H2,1-2H3
InChIKeyYIAGAHFCJWGXPF-UHFFFAOYSA-N
XLogP1.85
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.72
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[(1-amino-3-methylbutan-2-yl)amino]-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one with MolForge

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Related Compounds

4-chloro-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114986012
5-(1-aminobutan-2-ylamino)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114445661
4-chloro-5-(pentan-3-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114431618
4-chloro-5-(1-methylsulfanylpropan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114442151
4-chloro-5-(1,3-dihydroxypropan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114439421
4-chloro-5-(3-methylbutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114432239
4-chloro-5-[1-(2H-tetrazol-5-yl)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114436419
4-chloro-5-(1-thiophen-2-ylethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114433374
5-[(2-amino-3-hydroxybutyl)amino]-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114445574
4-chloro-5-(1-methoxybutan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114438629
4-chloro-5-(2-methylsulfanylpropylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114442020
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 5-[(1-amino-3-methylbutan-2-yl)amino]-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 5-[(1-amino-3-methylbutan-2-yl)amino]-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 114445709) is 5-[(1-amino-3-methylbutan-2-yl)amino]-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 5-[(1-amino-3-methylbutan-2-yl)amino]-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 5-[(1-amino-3-methylbutan-2-yl)amino]-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one is CC(C)C(CN)Nc1cnn(CC(F)(F)F)c(=O)c1Cl.
What is the InChIKey of 5-[(1-amino-3-methylbutan-2-yl)amino]-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is YIAGAHFCJWGXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClF3N4O/c1-6(2)7(3-16)18-8-4-17-19(5-11(13,14)15)10(20)9(8)12/h4,6-7,18H,3,5,16H2,1-2H3.
What are the key properties of 5-[(1-amino-3-methylbutan-2-yl)amino]-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
5-[(1-amino-3-methylbutan-2-yl)amino]-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 312.72 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-amino-3-methylbutan-2-yl)amino]-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 114445709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).