2-benzyl-4-chloro-5-[[3-(hydroxymethyl)oxetan-3-yl]methylamino]pyridazin-3-one

C16H18ClN3O3 — CID 133399133

IUPAC2-benzyl-4-chloro-5-[[3-(hydroxymethyl)oxetan-3-yl]methylamino]pyridazin-3-one
SMILESO=c1c(Cl)c(NCC2(CO)COC2)cnn1Cc1ccccc1
InChIInChI=1S/C16H18ClN3O3/c17-14-13(18-8-16(9-21)10-23-11-16)6-19-20(15(14)22)7-12-4-2-1-3-5-12/h1-6,18,21H,7-11H2
InChIKeyRMSMMGWTLLPKIF-UHFFFAOYSA-N
MW335.79 g/mol
LogP1.37
Rot. Bonds6

About 2-benzyl-4-chloro-5-[[3-(hydroxymethyl)oxetan-3-yl]methylamino]pyridazin-3-one

2-benzyl-4-chloro-5-[[3-(hydroxymethyl)oxetan-3-yl]methylamino]pyridazin-3-one (PubChem CID 133399133) has the molecular formula C16H18ClN3O3 and a molecular weight of 335.79 g/mol. Its IUPAC name is 2-benzyl-4-chloro-5-[[3-(hydroxymethyl)oxetan-3-yl]methylamino]pyridazin-3-one.

Molecular Properties

Compound Name2-benzyl-4-chloro-5-[[3-(hydroxymethyl)oxetan-3-yl]methylamino]pyridazin-3-one
PubChem CID133399133
Molecular FormulaC16H18ClN3O3
Molecular Weight335.79 g/mol
Exact Mass335.10
IUPAC Name2-benzyl-4-chloro-5-[[3-(hydroxymethyl)oxetan-3-yl]methylamino]pyridazin-3-one
SMILESO=c1c(Cl)c(NCC2(CO)COC2)cnn1Cc1ccccc1
InChIInChI=1S/C16H18ClN3O3/c17-14-13(18-8-16(9-21)10-23-11-16)6-19-20(15(14)22)7-12-4-2-1-3-5-12/h1-6,18,21H,7-11H2
InChIKeyRMSMMGWTLLPKIF-UHFFFAOYSA-N
XLogP1.37
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(Benzylamino)-4-chloro-2-methyl-2,3-dihydropyridazin-3-one
CID 13169715
5-(benzylamino)-2-(tert-butyl)-4-chloropyridazin-3(2H)-one
CID 13853847
2-Benzyl-4-chloro-5-(propylamino)pyridazin-3-one
CID 117094770
5-[Benzyl(2-hydroxyethyl)amino]-4-chloro-2-methylpyridazin-3-one
CID 5252513
4-Chloro-5-[2-(4-fluorophenyl)ethylamino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114432100
4-Chloro-5-[2-(2-fluorophenyl)ethylamino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114432267
2-Butyl-4-chloro-5-[(4-fluorophenyl)methylamino]pyridazin-3-one
CID 114432416
4-Chloro-5-[(4-fluorophenyl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114432420
4-Chloro-5-[(4-fluorophenyl)methylamino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114432431
2-Butyl-4-chloro-5-[(2-fluorophenyl)methylamino]pyridazin-3-one
CID 114432505
4-Chloro-5-[(2-fluorophenyl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114432509
4-Chloro-5-[(2-fluorophenyl)methylamino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114432520

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-chloro-5-[[3-(hydroxymethyl)oxetan-3-yl]methylamino]pyridazin-3-one?
The IUPAC name of 2-benzyl-4-chloro-5-[[3-(hydroxymethyl)oxetan-3-yl]methylamino]pyridazin-3-one (CID 133399133) is 2-benzyl-4-chloro-5-[[3-(hydroxymethyl)oxetan-3-yl]methylamino]pyridazin-3-one.
What is the SMILES notation for 2-benzyl-4-chloro-5-[[3-(hydroxymethyl)oxetan-3-yl]methylamino]pyridazin-3-one?
The canonical SMILES for 2-benzyl-4-chloro-5-[[3-(hydroxymethyl)oxetan-3-yl]methylamino]pyridazin-3-one is O=c1c(Cl)c(NCC2(CO)COC2)cnn1Cc1ccccc1.
What is the InChIKey of 2-benzyl-4-chloro-5-[[3-(hydroxymethyl)oxetan-3-yl]methylamino]pyridazin-3-one?
The InChIKey is RMSMMGWTLLPKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O3/c17-14-13(18-8-16(9-21)10-23-11-16)6-19-20(15(14)22)7-12-4-2-1-3-5-12/h1-6,18,21H,7-11H2.
What are the key properties of 2-benzyl-4-chloro-5-[[3-(hydroxymethyl)oxetan-3-yl]methylamino]pyridazin-3-one?
2-benzyl-4-chloro-5-[[3-(hydroxymethyl)oxetan-3-yl]methylamino]pyridazin-3-one has a molecular weight of 335.79 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-chloro-5-[[3-(hydroxymethyl)oxetan-3-yl]methylamino]pyridazin-3-one is sourced from PubChem (CID 133399133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).