4-chloro-5-[[(2R)-1-ethylsulfanylpropan-2-yl]-methylamino]-2-methylpyridazin-3-one

C11H18ClN3OS — CID 95968536

IUPAC4-chloro-5-[[(2R)-1-ethylsulfanylpropan-2-yl]-methylamino]-2-methylpyridazin-3-one
SMILESCCSC[C@@H](C)N(C)c1cnn(C)c(=O)c1Cl
InChIInChI=1S/C11H18ClN3OS/c1-5-17-7-8(2)14(3)9-6-13-15(4)11(16)10(9)12/h6,8H,5,7H2,1-4H3/t8-/m1/s1
InChIKeyLRRHWNCFYAWMEJ-MRVPVSSYSA-N
MW275.81 g/mol
LogP2.01
Rot. Bonds5

About 4-chloro-5-[[(2R)-1-ethylsulfanylpropan-2-yl]-methylamino]-2-methylpyridazin-3-one

4-chloro-5-[[(2R)-1-ethylsulfanylpropan-2-yl]-methylamino]-2-methylpyridazin-3-one (PubChem CID 95968536) has the molecular formula C11H18ClN3OS and a molecular weight of 275.81 g/mol. Its IUPAC name is 4-chloro-5-[[(2R)-1-ethylsulfanylpropan-2-yl]-methylamino]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[[(2R)-1-ethylsulfanylpropan-2-yl]-methylamino]-2-methylpyridazin-3-one
PubChem CID95968536
Molecular FormulaC11H18ClN3OS
Molecular Weight275.81 g/mol
Exact Mass275.09
IUPAC Name4-chloro-5-[[(2R)-1-ethylsulfanylpropan-2-yl]-methylamino]-2-methylpyridazin-3-one
SMILESCCSC[C@@H](C)N(C)c1cnn(C)c(=O)c1Cl
InChIInChI=1S/C11H18ClN3OS/c1-5-17-7-8(2)14(3)9-6-13-15(4)11(16)10(9)12/h6,8H,5,7H2,1-4H3/t8-/m1/s1
InChIKeyLRRHWNCFYAWMEJ-MRVPVSSYSA-N
XLogP2.01
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.81
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-2-[2-(dimethylamino)ethyl]-5-(4-ethylsulfanylbutan-2-ylamino)pyridazin-3-one
CID 114443381
4-chloro-5-[(4-chloro-3-fluorophenyl)methyl-methylamino]-2-methylpyridazin-3-one
CID 133431106
5-[2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)-2-methylhydrazinyl]-3-methyl-5-oxopentanoic acid;2,2,2-trifluoroacetic acid
CID 167830600
1-(4-chloro-1-methylpyrazol-5-yl)-2-ethylsulfanylethanamine
CID 114653440
4-chloro-5-[(3-fluorophenyl)methyl-methylamino]-2-methylpyridazin-3-one
CID 33287328
4-chloro-5-[cyclohexylmethyl(propyl)amino]-2-methylpyridazin-3-one
CID 133271829
4-chloro-5-(4-ethylsulfanylbutan-2-ylamino)-2-(2-methoxyethyl)pyridazin-3-one
CID 115744738
methyl 2-[5-chloro-4-(1-ethylsulfanylpropan-2-ylamino)-6-oxopyridazin-1-yl]acetate
CID 114442957
1-(5-chloro-1-methyl-6-oxopyridazin-4-yl)ethyl methanesulfonate
CID 177361748
ethyl (3S)-3-(5-chloro-1-methyl-6-oxopyridazin-4-yl)sulfanylbutanoate
CID 99808450
4-chloro-2-methyl-5-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-ylamino]pyridazin-3-one
CID 133378177
5-[2-aminoethyl(methyl)amino]-4-chloro-2-propan-2-ylpyridazin-3-one
CID 114444670

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[[(2R)-1-ethylsulfanylpropan-2-yl]-methylamino]-2-methylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[[(2R)-1-ethylsulfanylpropan-2-yl]-methylamino]-2-methylpyridazin-3-one (CID 95968536) is 4-chloro-5-[[(2R)-1-ethylsulfanylpropan-2-yl]-methylamino]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[[(2R)-1-ethylsulfanylpropan-2-yl]-methylamino]-2-methylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[[(2R)-1-ethylsulfanylpropan-2-yl]-methylamino]-2-methylpyridazin-3-one is CCSC[C@@H](C)N(C)c1cnn(C)c(=O)c1Cl.
What is the InChIKey of 4-chloro-5-[[(2R)-1-ethylsulfanylpropan-2-yl]-methylamino]-2-methylpyridazin-3-one?
The InChIKey is LRRHWNCFYAWMEJ-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H18ClN3OS/c1-5-17-7-8(2)14(3)9-6-13-15(4)11(16)10(9)12/h6,8H,5,7H2,1-4H3/t8-/m1/s1.
What are the key properties of 4-chloro-5-[[(2R)-1-ethylsulfanylpropan-2-yl]-methylamino]-2-methylpyridazin-3-one?
4-chloro-5-[[(2R)-1-ethylsulfanylpropan-2-yl]-methylamino]-2-methylpyridazin-3-one has a molecular weight of 275.81 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[[(2R)-1-ethylsulfanylpropan-2-yl]-methylamino]-2-methylpyridazin-3-one is sourced from PubChem (CID 95968536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).