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

C14H22BrN3O2 — CID 114439093

IUPAC4-bromo-5-[(2-hydroxycyclohexyl)methylamino]-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1ncc(NCC2CCCCC2O)c(Br)c1=O
InChIInChI=1S/C14H22BrN3O2/c1-9(2)18-14(20)13(15)11(8-17-18)16-7-10-5-3-4-6-12(10)19/h8-10,12,16,19H,3-7H2,1-2H3
InChIKeyIWGWOSRNJKDCOK-UHFFFAOYSA-N
MW344.25 g/mol
LogP2.55
Rot. Bonds4

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

4-bromo-5-[(2-hydroxycyclohexyl)methylamino]-2-propan-2-ylpyridazin-3-one (PubChem CID 114439093) has the molecular formula C14H22BrN3O2 and a molecular weight of 344.25 g/mol. Its IUPAC name is 4-bromo-5-[(2-hydroxycyclohexyl)methylamino]-2-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(2-hydroxycyclohexyl)methylamino]-2-propan-2-ylpyridazin-3-one
PubChem CID114439093
Molecular FormulaC14H22BrN3O2
Molecular Weight344.25 g/mol
Exact Mass343.09
IUPAC Name4-bromo-5-[(2-hydroxycyclohexyl)methylamino]-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1ncc(NCC2CCCCC2O)c(Br)c1=O
InChIInChI=1S/C14H22BrN3O2/c1-9(2)18-14(20)13(15)11(8-17-18)16-7-10-5-3-4-6-12(10)19/h8-10,12,16,19H,3-7H2,1-2H3
InChIKeyIWGWOSRNJKDCOK-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-(hydroxymethyl)cyclohexyl]amino]-2-methylpyridazin-3-one
CID 72119355
4-bromo-5-[(2R,4R)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]-2-methylpyridazin-3-one
CID 95935251
4-bromo-5-[(2R,4S)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]-2-methylpyridazin-3-one
CID 95935252
4-bromo-5-[[(1R,2S)-2-(hydroxymethyl)cyclohexyl]amino]-2-methylpyridazin-3-one
CID 96105051
4-bromo-5-[[(1S,2S)-2-(hydroxymethyl)cyclohexyl]amino]-2-methylpyridazin-3-one
CID 96105052
4-bromo-5-[[(1R,2R)-2-(hydroxymethyl)cyclohexyl]amino]-2-methylpyridazin-3-one
CID 96105053
4-bromo-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]-2-methylpyridazin-3-one
CID 96105054
4-bromo-5-[(2S,4R)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]-2-methylpyridazin-3-one
CID 100629345
4-bromo-5-[(2S,4S)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]-2-methylpyridazin-3-one
CID 100629362
4-Bromo-5-(2-cyclohexyl-4-hydroxypyrrolidin-1-yl)-2-methylpyridazin-3-one
CID 102554546
4-Bromo-5-[(1-hydroxy-4-methylpentan-3-yl)amino]-2-methylpyridazin-3-one
CID 103703952
4-Bromo-5-[2-(2-hydroxyethyl)pentylamino]-2-methylpyridazin-3-one
CID 103705102

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(2-hydroxycyclohexyl)methylamino]-2-propan-2-ylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[(2-hydroxycyclohexyl)methylamino]-2-propan-2-ylpyridazin-3-one (CID 114439093) is 4-bromo-5-[(2-hydroxycyclohexyl)methylamino]-2-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(2-hydroxycyclohexyl)methylamino]-2-propan-2-ylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(2-hydroxycyclohexyl)methylamino]-2-propan-2-ylpyridazin-3-one is CC(C)n1ncc(NCC2CCCCC2O)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[(2-hydroxycyclohexyl)methylamino]-2-propan-2-ylpyridazin-3-one?
The InChIKey is IWGWOSRNJKDCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O2/c1-9(2)18-14(20)13(15)11(8-17-18)16-7-10-5-3-4-6-12(10)19/h8-10,12,16,19H,3-7H2,1-2H3.
What are the key properties of 4-bromo-5-[(2-hydroxycyclohexyl)methylamino]-2-propan-2-ylpyridazin-3-one?
4-bromo-5-[(2-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-[(2-hydroxycyclohexyl)methylamino]-2-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 114439093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).