4-bromo-5-[1-(1H-imidazol-2-yl)propylamino]-2-propan-2-ylpyridazin-3-one

C13H18BrN5O — CID 114443072

IUPAC4-bromo-5-[1-(1H-imidazol-2-yl)propylamino]-2-propan-2-ylpyridazin-3-one
SMILESCCC(Nc1cnn(C(C)C)c(=O)c1Br)c1ncc[nH]1
InChIInChI=1S/C13H18BrN5O/c1-4-9(12-15-5-6-16-12)18-10-7-17-19(8(2)3)13(20)11(10)14/h5-9,18H,4H2,1-3H3,(H,15,16)
InChIKeyHKBROSNWSYPNKB-UHFFFAOYSA-N
MW340.23 g/mol
LogP2.87
Rot. Bonds5

About 4-bromo-5-[1-(1H-imidazol-2-yl)propylamino]-2-propan-2-ylpyridazin-3-one

4-bromo-5-[1-(1H-imidazol-2-yl)propylamino]-2-propan-2-ylpyridazin-3-one (PubChem CID 114443072) has the molecular formula C13H18BrN5O and a molecular weight of 340.23 g/mol. Its IUPAC name is 4-bromo-5-[1-(1H-imidazol-2-yl)propylamino]-2-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[1-(1H-imidazol-2-yl)propylamino]-2-propan-2-ylpyridazin-3-one
PubChem CID114443072
Molecular FormulaC13H18BrN5O
Molecular Weight340.23 g/mol
Exact Mass339.07
IUPAC Name4-bromo-5-[1-(1H-imidazol-2-yl)propylamino]-2-propan-2-ylpyridazin-3-one
SMILESCCC(Nc1cnn(C(C)C)c(=O)c1Br)c1ncc[nH]1
InChIInChI=1S/C13H18BrN5O/c1-4-9(12-15-5-6-16-12)18-10-7-17-19(8(2)3)13(20)11(10)14/h5-9,18H,4H2,1-3H3,(H,15,16)
InChIKeyHKBROSNWSYPNKB-UHFFFAOYSA-N
XLogP2.87
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.23
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-5-[(1-hydroxy-4-methylpentan-2-yl)amino]-2-propan-2-ylpyridazin-3-one
CID 114435008
5-(1-aminohexan-2-ylamino)-4-bromo-2-propan-2-ylpyridazin-3-one
CID 114446573
4-bromo-5-(2,2-dimethylpropylamino)-2-propan-2-ylpyridazin-3-one
CID 114434796
4-bromo-2-propan-2-yl-5-(prop-2-ynylamino)pyridazin-3-one
CID 114436905
1,3-bis[1-(1H-imidazol-2-yl)propyl]urea
CID 162195808
5-(3-aminopropylamino)-4-bromo-2-propan-2-ylpyridazin-3-one
CID 114444481
5-bromo-N-[1-(1H-imidazol-2-yl)propyl]-1,3,4-thiadiazol-2-amine
CID 106196368
4-bromo-5-[(2-ethyl-2-hydroxybutyl)amino]-2-propan-2-ylpyridazin-3-one
CID 114439279
5-[(2-amino-1-cyclohexylethyl)amino]-4-bromo-2-propan-2-ylpyridazin-3-one
CID 114446840
4-bromo-5-(1,2-oxazol-5-ylmethylamino)-2-propan-2-ylpyridazin-3-one
CID 106419135
N-[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1H-imidazol-2-yl)methyl]propan-1-amine
CID 114658484
4-bromo-2-methyl-5-[1-(1,3-thiazol-2-yl)propylamino]pyridazin-3-one
CID 113239418

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[1-(1H-imidazol-2-yl)propylamino]-2-propan-2-ylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[1-(1H-imidazol-2-yl)propylamino]-2-propan-2-ylpyridazin-3-one (CID 114443072) is 4-bromo-5-[1-(1H-imidazol-2-yl)propylamino]-2-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[1-(1H-imidazol-2-yl)propylamino]-2-propan-2-ylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[1-(1H-imidazol-2-yl)propylamino]-2-propan-2-ylpyridazin-3-one is CCC(Nc1cnn(C(C)C)c(=O)c1Br)c1ncc[nH]1.
What is the InChIKey of 4-bromo-5-[1-(1H-imidazol-2-yl)propylamino]-2-propan-2-ylpyridazin-3-one?
The InChIKey is HKBROSNWSYPNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN5O/c1-4-9(12-15-5-6-16-12)18-10-7-17-19(8(2)3)13(20)11(10)14/h5-9,18H,4H2,1-3H3,(H,15,16).
What are the key properties of 4-bromo-5-[1-(1H-imidazol-2-yl)propylamino]-2-propan-2-ylpyridazin-3-one?
4-bromo-5-[1-(1H-imidazol-2-yl)propylamino]-2-propan-2-ylpyridazin-3-one has a molecular weight of 340.23 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[1-(1H-imidazol-2-yl)propylamino]-2-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 114443072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).