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

C14H22BrN3O2 — CID 106362341

IUPAC4-bromo-5-[[2-(hydroxymethyl)cyclohexyl]amino]-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1ncc(NC2CCCCC2CO)c(Br)c1=O
InChIInChI=1S/C14H22BrN3O2/c1-9(2)18-14(20)13(15)12(7-16-18)17-11-6-4-3-5-10(11)8-19/h7,9-11,17,19H,3-6,8H2,1-2H3
InChIKeyBBGHAPARCFSGSI-UHFFFAOYSA-N
MW344.25 g/mol
LogP2.55
Rot. Bonds4

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

4-bromo-5-[[2-(hydroxymethyl)cyclohexyl]amino]-2-propan-2-ylpyridazin-3-one (PubChem CID 106362341) has the molecular formula C14H22BrN3O2 and a molecular weight of 344.25 g/mol. Its IUPAC name is 4-bromo-5-[[2-(hydroxymethyl)cyclohexyl]amino]-2-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[[2-(hydroxymethyl)cyclohexyl]amino]-2-propan-2-ylpyridazin-3-one
PubChem CID106362341
Molecular FormulaC14H22BrN3O2
Molecular Weight344.25 g/mol
Exact Mass343.09
IUPAC Name4-bromo-5-[[2-(hydroxymethyl)cyclohexyl]amino]-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1ncc(NC2CCCCC2CO)c(Br)c1=O
InChIInChI=1S/C14H22BrN3O2/c1-9(2)18-14(20)13(15)12(7-16-18)17-11-6-4-3-5-10(11)8-19/h7,9-11,17,19H,3-6,8H2,1-2H3
InChIKeyBBGHAPARCFSGSI-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)cyclopentyl]amino]-2-methylpyridazin-3-one
CID 113243966
4-bromo-5-[[2-(hydroxymethyl)cyclopentyl]amino]-2-propylpyridazin-3-one
CID 106361979
4-bromo-5-[(2-hydroxycyclohexyl)methylamino]-2-propan-2-ylpyridazin-3-one
CID 114439093
4-bromo-5-[(2-hydroxycyclopentyl)methylamino]-2-propan-2-ylpyridazin-3-one
CID 114439642
4-bromo-5-[[4-(methylamino)cyclohexyl]amino]-2-propan-2-ylpyridazin-3-one
CID 114446257
4-bromo-5-(oxan-4-ylamino)-2-propan-2-ylpyridazin-3-one
CID 114433742
4-bromo-5-[(1-methylpiperidin-3-yl)amino]-2-propan-2-ylpyridazin-3-one
CID 114434924
4-bromo-5-[(2-phenylcyclopropyl)amino]-2-propan-2-ylpyridazin-3-one
CID 114436307
4-chloro-5-[[2-(hydroxymethyl)cyclopentyl]amino]-2-(2-methylpropyl)pyridazin-3-one
CID 106362138
4-bromo-5-[(3,3-dimethylcyclopentyl)amino]-2-propan-2-ylpyridazin-3-one
CID 114547965
5-[(2-amino-1-cyclohexylethyl)amino]-4-bromo-2-propan-2-ylpyridazin-3-one
CID 114446840
4-bromo-5-[(1-cyclopropylpyrrolidin-3-yl)amino]-2-propan-2-ylpyridazin-3-one
CID 114436327

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[[2-(hydroxymethyl)cyclohexyl]amino]-2-propan-2-ylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[[2-(hydroxymethyl)cyclohexyl]amino]-2-propan-2-ylpyridazin-3-one (CID 106362341) is 4-bromo-5-[[2-(hydroxymethyl)cyclohexyl]amino]-2-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[[2-(hydroxymethyl)cyclohexyl]amino]-2-propan-2-ylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[[2-(hydroxymethyl)cyclohexyl]amino]-2-propan-2-ylpyridazin-3-one is CC(C)n1ncc(NC2CCCCC2CO)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[[2-(hydroxymethyl)cyclohexyl]amino]-2-propan-2-ylpyridazin-3-one?
The InChIKey is BBGHAPARCFSGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O2/c1-9(2)18-14(20)13(15)12(7-16-18)17-11-6-4-3-5-10(11)8-19/h7,9-11,17,19H,3-6,8H2,1-2H3.
What are the key properties of 4-bromo-5-[[2-(hydroxymethyl)cyclohexyl]amino]-2-propan-2-ylpyridazin-3-one?
4-bromo-5-[[2-(hydroxymethyl)cyclohexyl]amino]-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-(hydroxymethyl)cyclohexyl]amino]-2-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 106362341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).