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

C13H22ClN3O2 — CID 114437191

IUPAC4-chloro-5-[3-(hydroxymethyl)pentan-3-ylamino]-2-propylpyridazin-3-one
SMILESCCCn1ncc(NC(CC)(CC)CO)c(Cl)c1=O
InChIInChI=1S/C13H22ClN3O2/c1-4-7-17-12(19)11(14)10(8-15-17)16-13(5-2,6-3)9-18/h8,16,18H,4-7,9H2,1-3H3
InChIKeyCWUUPRJJTCXPRY-UHFFFAOYSA-N
MW287.79 g/mol
LogP2.27
Rot. Bonds7

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

4-chloro-5-[3-(hydroxymethyl)pentan-3-ylamino]-2-propylpyridazin-3-one (PubChem CID 114437191) has the molecular formula C13H22ClN3O2 and a molecular weight of 287.79 g/mol. Its IUPAC name is 4-chloro-5-[3-(hydroxymethyl)pentan-3-ylamino]-2-propylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[3-(hydroxymethyl)pentan-3-ylamino]-2-propylpyridazin-3-one
PubChem CID114437191
Molecular FormulaC13H22ClN3O2
Molecular Weight287.79 g/mol
Exact Mass287.14
IUPAC Name4-chloro-5-[3-(hydroxymethyl)pentan-3-ylamino]-2-propylpyridazin-3-one
SMILESCCCn1ncc(NC(CC)(CC)CO)c(Cl)c1=O
InChIInChI=1S/C13H22ClN3O2/c1-4-7-17-12(19)11(14)10(8-15-17)16-13(5-2,6-3)9-18/h8,16,18H,4-7,9H2,1-3H3
InChIKeyCWUUPRJJTCXPRY-UHFFFAOYSA-N
XLogP2.27
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-2-(2-hydroxyethyl)-5-[3-(hydroxymethyl)pentan-3-ylamino]pyridazin-3-one
CID 114437198
4-chloro-5-(2-methylpentan-2-ylamino)-2-propylpyridazin-3-one
CID 114442139
4-chloro-5-(1-hydroxypropan-2-ylamino)-2-propylpyridazin-3-one
CID 114433229
4-bromo-2-(2-hydroxyethyl)-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridazin-3-one
CID 107866032
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-(3-methylpentan-2-ylamino)-2-propylpyridazin-3-one
CID 114435329
4-chloro-5-(1-hydroxypentan-3-ylamino)-2-propylpyridazin-3-one
CID 114442887
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
4-chloro-2-propyl-5-(pyrrol-1-ylamino)pyridazin-3-one
CID 114439887
2-[(5-chloro-6-oxo-1-propylpyridazin-4-yl)amino]-N-propan-2-ylpropanamide
CID 114441510

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[3-(hydroxymethyl)pentan-3-ylamino]-2-propylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[3-(hydroxymethyl)pentan-3-ylamino]-2-propylpyridazin-3-one (CID 114437191) is 4-chloro-5-[3-(hydroxymethyl)pentan-3-ylamino]-2-propylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[3-(hydroxymethyl)pentan-3-ylamino]-2-propylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[3-(hydroxymethyl)pentan-3-ylamino]-2-propylpyridazin-3-one is CCCn1ncc(NC(CC)(CC)CO)c(Cl)c1=O.
What is the InChIKey of 4-chloro-5-[3-(hydroxymethyl)pentan-3-ylamino]-2-propylpyridazin-3-one?
The InChIKey is CWUUPRJJTCXPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3O2/c1-4-7-17-12(19)11(14)10(8-15-17)16-13(5-2,6-3)9-18/h8,16,18H,4-7,9H2,1-3H3.
What are the key properties of 4-chloro-5-[3-(hydroxymethyl)pentan-3-ylamino]-2-propylpyridazin-3-one?
4-chloro-5-[3-(hydroxymethyl)pentan-3-ylamino]-2-propylpyridazin-3-one has a molecular weight of 287.79 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[3-(hydroxymethyl)pentan-3-ylamino]-2-propylpyridazin-3-one is sourced from PubChem (CID 114437191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).