4-bromo-5-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-2-propylpyridazin-3-one

C12H19BrN4O2 — CID 104922056

IUPAC4-bromo-5-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-2-propylpyridazin-3-one
SMILESCCCn1ncc(NC2CNC[C@@H]2OC)c(Br)c1=O
InChIInChI=1S/C12H19BrN4O2/c1-3-4-17-12(18)11(13)9(6-15-17)16-8-5-14-7-10(8)19-2/h6,8,10,14,16H,3-5,7H2,1-2H3/t8?,10-/m0/s1
InChIKeyWEAHROKRXKJQHQ-HTLJXXAVSA-N
MW331.21 g/mol
LogP0.81
Rot. Bonds5

About 4-bromo-5-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-2-propylpyridazin-3-one

4-bromo-5-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-2-propylpyridazin-3-one (PubChem CID 104922056) has the molecular formula C12H19BrN4O2 and a molecular weight of 331.21 g/mol. Its IUPAC name is 4-bromo-5-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-2-propylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-2-propylpyridazin-3-one
PubChem CID104922056
Molecular FormulaC12H19BrN4O2
Molecular Weight331.21 g/mol
Exact Mass330.07
IUPAC Name4-bromo-5-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-2-propylpyridazin-3-one
SMILESCCCn1ncc(NC2CNC[C@@H]2OC)c(Br)c1=O
InChIInChI=1S/C12H19BrN4O2/c1-3-4-17-12(18)11(13)9(6-15-17)16-8-5-14-7-10(8)19-2/h6,8,10,14,16H,3-5,7H2,1-2H3/t8?,10-/m0/s1
InChIKeyWEAHROKRXKJQHQ-HTLJXXAVSA-N
XLogP0.81
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-2-(2-methoxyethyl)-5-[[(4S)-4-methoxypyrrolidin-3-yl]amino]pyridazin-3-one
CID 104922040
4-bromo-5-(cyclooctylamino)-2-propylpyridazin-3-one
CID 114432224
4-bromo-5-[[2-(hydroxymethyl)cyclopentyl]amino]-2-propylpyridazin-3-one
CID 106361979
3-[(5-bromo-6-oxo-1-propylpyridazin-4-yl)amino]-1-methylpiperidine-2,6-dione
CID 114439706
4-bromo-5-[(2-methylpiperidin-4-yl)amino]-2-propylpyridazin-3-one
CID 106996089
4-bromo-5-[(2,4-dimethylcyclohexyl)amino]-2-(2-methoxyethyl)pyridazin-3-one
CID 114438394
4-chloro-5-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-2-propan-2-ylpyridazin-3-one
CID 104922053
4-bromo-5-(2-piperidin-4-yloxyethylamino)-2-propylpyridazin-3-one
CID 114445240
3-[(5-bromo-6-oxo-1-propylpyridazin-4-yl)amino]-N-propylpropanamide
CID 114436551
4-bromo-5-[(3-methylcyclopentyl)methylamino]-2-propylpyridazin-3-one
CID 107414035
4-bromo-2-(2-methoxyethyl)-5-[(5-oxopyrrolidin-3-yl)amino]pyridazin-3-one
CID 106191911
3-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]-1-methylpyrrolidine-2,5-dione
CID 114439586

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-2-propylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-2-propylpyridazin-3-one (CID 104922056) is 4-bromo-5-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-2-propylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-2-propylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-2-propylpyridazin-3-one is CCCn1ncc(NC2CNC[C@@H]2OC)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-2-propylpyridazin-3-one?
The InChIKey is WEAHROKRXKJQHQ-HTLJXXAVSA-N. The full InChI is InChI=1S/C12H19BrN4O2/c1-3-4-17-12(18)11(13)9(6-15-17)16-8-5-14-7-10(8)19-2/h6,8,10,14,16H,3-5,7H2,1-2H3/t8?,10-/m0/s1.
What are the key properties of 4-bromo-5-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-2-propylpyridazin-3-one?
4-bromo-5-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-2-propylpyridazin-3-one has a molecular weight of 331.21 g/mol, XLogP of 0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-2-propylpyridazin-3-one is sourced from PubChem (CID 104922056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).