4-chloro-2-(2-hydroxyethyl)-5-[3-(hydroxymethyl)pentan-3-ylamino]pyridazin-3-one

C12H20ClN3O3 — CID 114437198

IUPAC4-chloro-2-(2-hydroxyethyl)-5-[3-(hydroxymethyl)pentan-3-ylamino]pyridazin-3-one
SMILESCCC(CC)(CO)Nc1cnn(CCO)c(=O)c1Cl
InChIInChI=1S/C12H20ClN3O3/c1-3-12(4-2,8-18)15-9-7-14-16(5-6-17)11(19)10(9)13/h7,15,17-18H,3-6,8H2,1-2H3
InChIKeyCLAVYSWRSPPGFH-UHFFFAOYSA-N
MW289.76 g/mol
LogP0.85
Rot. Bonds7

About 4-chloro-2-(2-hydroxyethyl)-5-[3-(hydroxymethyl)pentan-3-ylamino]pyridazin-3-one

4-chloro-2-(2-hydroxyethyl)-5-[3-(hydroxymethyl)pentan-3-ylamino]pyridazin-3-one (PubChem CID 114437198) has the molecular formula C12H20ClN3O3 and a molecular weight of 289.76 g/mol. Its IUPAC name is 4-chloro-2-(2-hydroxyethyl)-5-[3-(hydroxymethyl)pentan-3-ylamino]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-(2-hydroxyethyl)-5-[3-(hydroxymethyl)pentan-3-ylamino]pyridazin-3-one
PubChem CID114437198
Molecular FormulaC12H20ClN3O3
Molecular Weight289.76 g/mol
Exact Mass289.12
IUPAC Name4-chloro-2-(2-hydroxyethyl)-5-[3-(hydroxymethyl)pentan-3-ylamino]pyridazin-3-one
SMILESCCC(CC)(CO)Nc1cnn(CCO)c(=O)c1Cl
InChIInChI=1S/C12H20ClN3O3/c1-3-12(4-2,8-18)15-9-7-14-16(5-6-17)11(19)10(9)13/h7,15,17-18H,3-6,8H2,1-2H3
InChIKeyCLAVYSWRSPPGFH-UHFFFAOYSA-N
XLogP0.85
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.76
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-5-[3-(hydroxymethyl)pentan-3-ylamino]-2-propylpyridazin-3-one
CID 114437191
4-bromo-2-(2-hydroxyethyl)-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridazin-3-one
CID 107866032
4-chloro-2-(2-hydroxyethyl)-5-(propan-2-ylamino)pyridazin-3-one
CID 114431361
4-chloro-2-(2-hydroxyethyl)-5-[(4-hydroxy-3-methylbutan-2-yl)amino]pyridazin-3-one
CID 114442513
4-chloro-5-(1-hydroxybutan-2-ylamino)-2-(2-hydroxyethyl)pyridazin-3-one
CID 114433179
methyl 2-[5-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6-oxopyridazin-1-yl]acetate
CID 107851333
4-bromo-5-[3-(hydroxymethyl)pentan-3-ylamino]-2-(2-methoxyethyl)pyridazin-3-one
CID 114437190
4-chloro-5-(1,3-dihydroxypropan-2-ylamino)-2-(2-hydroxyethyl)pyridazin-3-one
CID 114439436
4-chloro-2-(2-hydroxyethyl)-5-[(1-methylcyclopropyl)amino]pyridazin-3-one
CID 114442535
5-(3-butoxypropylamino)-4-chloro-2-(2-hydroxyethyl)pyridazin-3-one
CID 114442428
4-chloro-5-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-2-(2-methoxyethyl)pyridazin-3-one
CID 103844418
4-bromo-5-[3-(hydroxymethyl)pentan-3-ylamino]-2-methylpyridazin-3-one
CID 115681121

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2-hydroxyethyl)-5-[3-(hydroxymethyl)pentan-3-ylamino]pyridazin-3-one?
The IUPAC name of 4-chloro-2-(2-hydroxyethyl)-5-[3-(hydroxymethyl)pentan-3-ylamino]pyridazin-3-one (CID 114437198) is 4-chloro-2-(2-hydroxyethyl)-5-[3-(hydroxymethyl)pentan-3-ylamino]pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-(2-hydroxyethyl)-5-[3-(hydroxymethyl)pentan-3-ylamino]pyridazin-3-one?
The canonical SMILES for 4-chloro-2-(2-hydroxyethyl)-5-[3-(hydroxymethyl)pentan-3-ylamino]pyridazin-3-one is CCC(CC)(CO)Nc1cnn(CCO)c(=O)c1Cl.
What is the InChIKey of 4-chloro-2-(2-hydroxyethyl)-5-[3-(hydroxymethyl)pentan-3-ylamino]pyridazin-3-one?
The InChIKey is CLAVYSWRSPPGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O3/c1-3-12(4-2,8-18)15-9-7-14-16(5-6-17)11(19)10(9)13/h7,15,17-18H,3-6,8H2,1-2H3.
What are the key properties of 4-chloro-2-(2-hydroxyethyl)-5-[3-(hydroxymethyl)pentan-3-ylamino]pyridazin-3-one?
4-chloro-2-(2-hydroxyethyl)-5-[3-(hydroxymethyl)pentan-3-ylamino]pyridazin-3-one has a molecular weight of 289.76 g/mol, XLogP of 0.85, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2-hydroxyethyl)-5-[3-(hydroxymethyl)pentan-3-ylamino]pyridazin-3-one is sourced from PubChem (CID 114437198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).