4-bromo-5-[(2-phenylcyclopropyl)amino]-2-propan-2-ylpyridazin-3-one

C16H18BrN3O — CID 114436307

IUPAC4-bromo-5-[(2-phenylcyclopropyl)amino]-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1ncc(NC2CC2c2ccccc2)c(Br)c1=O
InChIInChI=1S/C16H18BrN3O/c1-10(2)20-16(21)15(17)14(9-18-20)19-13-8-12(13)11-6-4-3-5-7-11/h3-7,9-10,12-13,19H,8H2,1-2H3
InChIKeyUPUPICOISXMMLU-UHFFFAOYSA-N
MW348.24 g/mol
LogP3.55
Rot. Bonds4

About 4-bromo-5-[(2-phenylcyclopropyl)amino]-2-propan-2-ylpyridazin-3-one

4-bromo-5-[(2-phenylcyclopropyl)amino]-2-propan-2-ylpyridazin-3-one (PubChem CID 114436307) has the molecular formula C16H18BrN3O and a molecular weight of 348.24 g/mol. Its IUPAC name is 4-bromo-5-[(2-phenylcyclopropyl)amino]-2-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(2-phenylcyclopropyl)amino]-2-propan-2-ylpyridazin-3-one
PubChem CID114436307
Molecular FormulaC16H18BrN3O
Molecular Weight348.24 g/mol
Exact Mass347.06
IUPAC Name4-bromo-5-[(2-phenylcyclopropyl)amino]-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1ncc(NC2CC2c2ccccc2)c(Br)c1=O
InChIInChI=1S/C16H18BrN3O/c1-10(2)20-16(21)15(17)14(9-18-20)19-13-8-12(13)11-6-4-3-5-7-11/h3-7,9-10,12-13,19H,8H2,1-2H3
InChIKeyUPUPICOISXMMLU-UHFFFAOYSA-N
XLogP3.55
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-5-[[4-(methylamino)cyclohexyl]amino]-2-propan-2-ylpyridazin-3-one
CID 114446257
4-bromo-5-[[2-(hydroxymethyl)cyclohexyl]amino]-2-propan-2-ylpyridazin-3-one
CID 106362341
4-bromo-5-[1-(2-methylphenyl)ethylamino]-2-propan-2-ylpyridazin-3-one
CID 114435847
4-bromo-5-(2,2-dimethylpropylamino)-2-propan-2-ylpyridazin-3-one
CID 114434796
4-chloro-2-(2-hydroxyethyl)-5-[(2-phenylcyclopropyl)amino]pyridazin-3-one
CID 114436308
4-bromo-5-[1-(oxolan-2-yl)ethylamino]-2-propan-2-ylpyridazin-3-one
CID 114433366
4-bromo-5-[(4-chlorophenyl)methylamino]-2-propan-2-ylpyridazin-3-one
CID 114431125
4-bromo-2-propan-2-yl-5-(2-pyridin-2-ylethylamino)pyridazin-3-one
CID 114431069
4-oxo-N-[(1R,2R)-2-phenylcyclopropyl]-3-propan-2-ylphthalazine-1-carboxamide
CID 95191216
4-bromo-5-(1,2-oxazol-5-ylmethylamino)-2-propan-2-ylpyridazin-3-one
CID 106419135
4-bromo-5-[(3-hydroxycyclohexyl)methylamino]-2-propan-2-ylpyridazin-3-one
CID 106136782
4-bromo-5-[(2-hydroxycyclopentyl)methylamino]-2-propan-2-ylpyridazin-3-one
CID 114439642

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(2-phenylcyclopropyl)amino]-2-propan-2-ylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[(2-phenylcyclopropyl)amino]-2-propan-2-ylpyridazin-3-one (CID 114436307) is 4-bromo-5-[(2-phenylcyclopropyl)amino]-2-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(2-phenylcyclopropyl)amino]-2-propan-2-ylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(2-phenylcyclopropyl)amino]-2-propan-2-ylpyridazin-3-one is CC(C)n1ncc(NC2CC2c2ccccc2)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[(2-phenylcyclopropyl)amino]-2-propan-2-ylpyridazin-3-one?
The InChIKey is UPUPICOISXMMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O/c1-10(2)20-16(21)15(17)14(9-18-20)19-13-8-12(13)11-6-4-3-5-7-11/h3-7,9-10,12-13,19H,8H2,1-2H3.
What are the key properties of 4-bromo-5-[(2-phenylcyclopropyl)amino]-2-propan-2-ylpyridazin-3-one?
4-bromo-5-[(2-phenylcyclopropyl)amino]-2-propan-2-ylpyridazin-3-one has a molecular weight of 348.24 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(2-phenylcyclopropyl)amino]-2-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 114436307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).