4-chloro-5-(1-methoxybutan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one

C11H15ClF3N3O2 — CID 114438629

IUPAC4-chloro-5-(1-methoxybutan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCCC(COC)Nc1cnn(CC(F)(F)F)c(=O)c1Cl
InChIInChI=1S/C11H15ClF3N3O2/c1-3-7(5-20-2)17-8-4-16-18(6-11(13,14)15)10(19)9(8)12/h4,7,17H,3,5-6H2,1-2H3
InChIKeyAXRHHIVQWPUKEP-UHFFFAOYSA-N
MW313.71 g/mol
LogP2.30
Rot. Bonds6

About 4-chloro-5-(1-methoxybutan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one

4-chloro-5-(1-methoxybutan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 114438629) has the molecular formula C11H15ClF3N3O2 and a molecular weight of 313.71 g/mol. Its IUPAC name is 4-chloro-5-(1-methoxybutan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-(1-methoxybutan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID114438629
Molecular FormulaC11H15ClF3N3O2
Molecular Weight313.71 g/mol
Exact Mass313.08
IUPAC Name4-chloro-5-(1-methoxybutan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCCC(COC)Nc1cnn(CC(F)(F)F)c(=O)c1Cl
InChIInChI=1S/C11H15ClF3N3O2/c1-3-7(5-20-2)17-8-4-16-18(6-11(13,14)15)10(19)9(8)12/h4,7,17H,3,5-6H2,1-2H3
InChIKeyAXRHHIVQWPUKEP-UHFFFAOYSA-N
XLogP2.30
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
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-(pentan-3-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114431618
5-(1-aminobutan-2-ylamino)-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114445661
4-chloro-5-(1,3-dihydroxypropan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114439421
4-chloro-5-(1-methylsulfanylpropan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114442151
4-chloro-5-[(2-methoxy-2-methylpropyl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114441809
5-[(1-amino-3-methylbutan-2-yl)amino]-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114445709
4-chloro-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114986012
4-chloro-5-(prop-2-ynylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114436888
2-butyl-4-chloro-5-[(4-hydroxy-1-methoxybutan-2-yl)amino]pyridazin-3-one
CID 106162048
4-chloro-5-(3-methylbutylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114432239
4-chloro-5-(1-thiophen-2-ylethylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114433374
4-chloro-5-[1-(2H-tetrazol-5-yl)ethylamino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114436419

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(1-methoxybutan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-(1-methoxybutan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 114438629) is 4-chloro-5-(1-methoxybutan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-(1-methoxybutan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-(1-methoxybutan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is CCC(COC)Nc1cnn(CC(F)(F)F)c(=O)c1Cl.
What is the InChIKey of 4-chloro-5-(1-methoxybutan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is AXRHHIVQWPUKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClF3N3O2/c1-3-7(5-20-2)17-8-4-16-18(6-11(13,14)15)10(19)9(8)12/h4,7,17H,3,5-6H2,1-2H3.
What are the key properties of 4-chloro-5-(1-methoxybutan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
4-chloro-5-(1-methoxybutan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 313.71 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(1-methoxybutan-2-ylamino)-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 114438629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).