5-(3-aminoanilino)-4-bromo-2-propylpyridazin-3-one

C13H15BrN4O — CID 114447285

IUPAC5-(3-aminoanilino)-4-bromo-2-propylpyridazin-3-one
SMILESCCCn1ncc(Nc2cccc(N)c2)c(Br)c1=O
InChIInChI=1S/C13H15BrN4O/c1-2-6-18-13(19)12(14)11(8-16-18)17-10-5-3-4-9(15)7-10/h3-5,7-8,17H,2,6,15H2,1H3
InChIKeyRWALIQPNSJTYJW-UHFFFAOYSA-N
MW323.19 g/mol
LogP2.74
Rot. Bonds4

About 5-(3-aminoanilino)-4-bromo-2-propylpyridazin-3-one

5-(3-aminoanilino)-4-bromo-2-propylpyridazin-3-one (PubChem CID 114447285) has the molecular formula C13H15BrN4O and a molecular weight of 323.19 g/mol. Its IUPAC name is 5-(3-aminoanilino)-4-bromo-2-propylpyridazin-3-one.

Molecular Properties

Compound Name5-(3-aminoanilino)-4-bromo-2-propylpyridazin-3-one
PubChem CID114447285
Molecular FormulaC13H15BrN4O
Molecular Weight323.19 g/mol
Exact Mass322.04
IUPAC Name5-(3-aminoanilino)-4-bromo-2-propylpyridazin-3-one
SMILESCCCn1ncc(Nc2cccc(N)c2)c(Br)c1=O
InChIInChI=1S/C13H15BrN4O/c1-2-6-18-13(19)12(14)11(8-16-18)17-10-5-3-4-9(15)7-10/h3-5,7-8,17H,2,6,15H2,1H3
InChIKeyRWALIQPNSJTYJW-UHFFFAOYSA-N
XLogP2.74
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-(4-aminoanilino)-4-bromo-2-[2-(dimethylamino)ethyl]pyridazin-3-one
CID 114444754
4-bromo-5-[(3-methylcyclopentyl)methylamino]-2-propylpyridazin-3-one
CID 107414035
4-bromo-5-[(3-fluorophenyl)methylamino]-2-propylpyridazin-3-one
CID 114432815
5-[(2-amino-2-ethylbutyl)amino]-4-bromo-2-propylpyridazin-3-one
CID 114446777
4-bromo-5-(cyclooctylamino)-2-propylpyridazin-3-one
CID 114432224
4-bromo-2-butyl-5-[(1-ethylpyrazol-4-yl)amino]pyridazin-3-one
CID 114433444
4-bromo-5-[(2,5-difluorophenyl)methylamino]-2-propylpyridazin-3-one
CID 114438013
4-bromo-5-[(3-hydroxycyclopentyl)methylamino]-2-propylpyridazin-3-one
CID 106136679
4-bromo-2-propyl-5-[2-(propylamino)ethylamino]pyridazin-3-one
CID 114444606
4-bromo-5-[(2-chlorophenyl)methylamino]-2-propylpyridazin-3-one
CID 114432195
4-bromo-5-[[2-(dimethylamino)-2-methylpropyl]amino]-2-propylpyridazin-3-one
CID 114436154
4-bromo-5-[(3-ethylthiophen-2-yl)methylamino]-2-propylpyridazin-3-one
CID 114440240

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminoanilino)-4-bromo-2-propylpyridazin-3-one?
The IUPAC name of 5-(3-aminoanilino)-4-bromo-2-propylpyridazin-3-one (CID 114447285) is 5-(3-aminoanilino)-4-bromo-2-propylpyridazin-3-one.
What is the SMILES notation for 5-(3-aminoanilino)-4-bromo-2-propylpyridazin-3-one?
The canonical SMILES for 5-(3-aminoanilino)-4-bromo-2-propylpyridazin-3-one is CCCn1ncc(Nc2cccc(N)c2)c(Br)c1=O.
What is the InChIKey of 5-(3-aminoanilino)-4-bromo-2-propylpyridazin-3-one?
The InChIKey is RWALIQPNSJTYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O/c1-2-6-18-13(19)12(14)11(8-16-18)17-10-5-3-4-9(15)7-10/h3-5,7-8,17H,2,6,15H2,1H3.
What are the key properties of 5-(3-aminoanilino)-4-bromo-2-propylpyridazin-3-one?
5-(3-aminoanilino)-4-bromo-2-propylpyridazin-3-one has a molecular weight of 323.19 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminoanilino)-4-bromo-2-propylpyridazin-3-one is sourced from PubChem (CID 114447285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).