4-bromo-5-[(3-hydroxycyclohexyl)methylamino]-2-propan-2-ylpyridazin-3-one

C14H22BrN3O2 — CID 106136782

IUPAC4-bromo-5-[(3-hydroxycyclohexyl)methylamino]-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1ncc(NCC2CCCC(O)C2)c(Br)c1=O
InChIInChI=1S/C14H22BrN3O2/c1-9(2)18-14(20)13(15)12(8-17-18)16-7-10-4-3-5-11(19)6-10/h8-11,16,19H,3-7H2,1-2H3
InChIKeyYMMJFULJTUBJOL-UHFFFAOYSA-N
MW344.25 g/mol
LogP2.55
Rot. Bonds4

About 4-bromo-5-[(3-hydroxycyclohexyl)methylamino]-2-propan-2-ylpyridazin-3-one

4-bromo-5-[(3-hydroxycyclohexyl)methylamino]-2-propan-2-ylpyridazin-3-one (PubChem CID 106136782) has the molecular formula C14H22BrN3O2 and a molecular weight of 344.25 g/mol. Its IUPAC name is 4-bromo-5-[(3-hydroxycyclohexyl)methylamino]-2-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(3-hydroxycyclohexyl)methylamino]-2-propan-2-ylpyridazin-3-one
PubChem CID106136782
Molecular FormulaC14H22BrN3O2
Molecular Weight344.25 g/mol
Exact Mass343.09
IUPAC Name4-bromo-5-[(3-hydroxycyclohexyl)methylamino]-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1ncc(NCC2CCCC(O)C2)c(Br)c1=O
InChIInChI=1S/C14H22BrN3O2/c1-9(2)18-14(20)13(15)12(8-17-18)16-7-10-4-3-5-11(19)6-10/h8-11,16,19H,3-7H2,1-2H3
InChIKeyYMMJFULJTUBJOL-UHFFFAOYSA-N
XLogP2.55
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-5-[(2-hydroxycyclopentyl)methylamino]-2-propan-2-ylpyridazin-3-one
CID 114439642
4-bromo-5-[(2-hydroxycyclohexyl)methylamino]-2-propan-2-ylpyridazin-3-one
CID 114439093
4-bromo-5-[(3-hydroxycyclopentyl)methylamino]-2-propylpyridazin-3-one
CID 106136679
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
4-bromo-2-propan-2-yl-5-(2-pyrrolidin-1-ylethylamino)pyridazin-3-one
CID 114437350
4-bromo-5-[(2-ethyl-2-hydroxybutyl)amino]-2-propan-2-ylpyridazin-3-one
CID 114439279
4-bromo-5-[[2-(hydroxymethyl)cyclohexyl]amino]-2-propan-2-ylpyridazin-3-one
CID 106362341
4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-propan-2-ylpyridazin-3-one
CID 106177976
4-bromo-5-[(1-methylpiperidin-3-yl)amino]-2-propan-2-ylpyridazin-3-one
CID 114434924
4-chloro-5-[(3-hydroxycyclohexyl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 106136812
5-(3-aminopropylamino)-4-bromo-2-propan-2-ylpyridazin-3-one
CID 114444481

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(3-hydroxycyclohexyl)methylamino]-2-propan-2-ylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[(3-hydroxycyclohexyl)methylamino]-2-propan-2-ylpyridazin-3-one (CID 106136782) is 4-bromo-5-[(3-hydroxycyclohexyl)methylamino]-2-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(3-hydroxycyclohexyl)methylamino]-2-propan-2-ylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(3-hydroxycyclohexyl)methylamino]-2-propan-2-ylpyridazin-3-one is CC(C)n1ncc(NCC2CCCC(O)C2)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[(3-hydroxycyclohexyl)methylamino]-2-propan-2-ylpyridazin-3-one?
The InChIKey is YMMJFULJTUBJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O2/c1-9(2)18-14(20)13(15)12(8-17-18)16-7-10-4-3-5-11(19)6-10/h8-11,16,19H,3-7H2,1-2H3.
What are the key properties of 4-bromo-5-[(3-hydroxycyclohexyl)methylamino]-2-propan-2-ylpyridazin-3-one?
4-bromo-5-[(3-hydroxycyclohexyl)methylamino]-2-propan-2-ylpyridazin-3-one has a molecular weight of 344.25 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(3-hydroxycyclohexyl)methylamino]-2-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 106136782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).