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

C14H22BrN3O — CID 114547965

IUPAC4-bromo-5-[(3,3-dimethylcyclopentyl)amino]-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1ncc(NC2CCC(C)(C)C2)c(Br)c1=O
InChIInChI=1S/C14H22BrN3O/c1-9(2)18-13(19)12(15)11(8-16-18)17-10-5-6-14(3,4)7-10/h8-10,17H,5-7H2,1-4H3
InChIKeyCCPWCVKWAKMIQV-UHFFFAOYSA-N
MW328.25 g/mol
LogP3.58
Rot. Bonds3

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

4-bromo-5-[(3,3-dimethylcyclopentyl)amino]-2-propan-2-ylpyridazin-3-one (PubChem CID 114547965) has the molecular formula C14H22BrN3O and a molecular weight of 328.25 g/mol. Its IUPAC name is 4-bromo-5-[(3,3-dimethylcyclopentyl)amino]-2-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(3,3-dimethylcyclopentyl)amino]-2-propan-2-ylpyridazin-3-one
PubChem CID114547965
Molecular FormulaC14H22BrN3O
Molecular Weight328.25 g/mol
Exact Mass327.09
IUPAC Name4-bromo-5-[(3,3-dimethylcyclopentyl)amino]-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1ncc(NC2CCC(C)(C)C2)c(Br)c1=O
InChIInChI=1S/C14H22BrN3O/c1-9(2)18-13(19)12(15)11(8-16-18)17-10-5-6-14(3,4)7-10/h8-10,17H,5-7H2,1-4H3
InChIKeyCCPWCVKWAKMIQV-UHFFFAOYSA-N
XLogP3.58
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 53.58
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-(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-[(3,3-dimethylcyclopentyl)amino]-2-prop-2-enylpyridazin-3-one
CID 114548054
4-bromo-5-(2,2-dimethylpropylamino)-2-propan-2-ylpyridazin-3-one
CID 114434796
4-bromo-5-[[2-(hydroxymethyl)cyclohexyl]amino]-2-propan-2-ylpyridazin-3-one
CID 106362341
4-bromo-5-[(2-phenylcyclopropyl)amino]-2-propan-2-ylpyridazin-3-one
CID 114436307
4-bromo-5-[(1-methylsulfanylcyclopropyl)methylamino]-2-propan-2-ylpyridazin-3-one
CID 114116816
5-[(2-amino-1-cyclohexylethyl)amino]-4-bromo-2-propan-2-ylpyridazin-3-one
CID 114446840
4-bromo-2-propan-2-yl-5-(prop-2-ynylamino)pyridazin-3-one
CID 114436905
4-chloro-5-(cyclohexylamino)-2-propan-2-ylpyridazin-3-one
CID 114431188
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-[(3,3-dimethylcyclopentyl)amino]-2-propan-2-ylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[(3,3-dimethylcyclopentyl)amino]-2-propan-2-ylpyridazin-3-one (CID 114547965) is 4-bromo-5-[(3,3-dimethylcyclopentyl)amino]-2-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(3,3-dimethylcyclopentyl)amino]-2-propan-2-ylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(3,3-dimethylcyclopentyl)amino]-2-propan-2-ylpyridazin-3-one is CC(C)n1ncc(NC2CCC(C)(C)C2)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[(3,3-dimethylcyclopentyl)amino]-2-propan-2-ylpyridazin-3-one?
The InChIKey is CCPWCVKWAKMIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O/c1-9(2)18-13(19)12(15)11(8-16-18)17-10-5-6-14(3,4)7-10/h8-10,17H,5-7H2,1-4H3.
What are the key properties of 4-bromo-5-[(3,3-dimethylcyclopentyl)amino]-2-propan-2-ylpyridazin-3-one?
4-bromo-5-[(3,3-dimethylcyclopentyl)amino]-2-propan-2-ylpyridazin-3-one has a molecular weight of 328.25 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(3,3-dimethylcyclopentyl)amino]-2-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 114547965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).