4-bromo-5-[(3,3-dimethylcyclopentyl)amino]-2-prop-2-enylpyridazin-3-one

C14H20BrN3O — CID 114548054

IUPAC4-bromo-5-[(3,3-dimethylcyclopentyl)amino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NC2CCC(C)(C)C2)c(Br)c1=O
InChIInChI=1S/C14H20BrN3O/c1-4-7-18-13(19)12(15)11(9-16-18)17-10-5-6-14(2,3)8-10/h4,9-10,17H,1,5-8H2,2-3H3
InChIKeyLBOVENBPYXMPSM-UHFFFAOYSA-N
MW326.24 g/mol
LogP3.18
Rot. Bonds4

About 4-bromo-5-[(3,3-dimethylcyclopentyl)amino]-2-prop-2-enylpyridazin-3-one

4-bromo-5-[(3,3-dimethylcyclopentyl)amino]-2-prop-2-enylpyridazin-3-one (PubChem CID 114548054) has the molecular formula C14H20BrN3O and a molecular weight of 326.24 g/mol. Its IUPAC name is 4-bromo-5-[(3,3-dimethylcyclopentyl)amino]-2-prop-2-enylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(3,3-dimethylcyclopentyl)amino]-2-prop-2-enylpyridazin-3-one
PubChem CID114548054
Molecular FormulaC14H20BrN3O
Molecular Weight326.24 g/mol
Exact Mass325.08
IUPAC Name4-bromo-5-[(3,3-dimethylcyclopentyl)amino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NC2CCC(C)(C)C2)c(Br)c1=O
InChIInChI=1S/C14H20BrN3O/c1-4-7-18-13(19)12(15)11(9-16-18)17-10-5-6-14(2,3)8-10/h4,9-10,17H,1,5-8H2,2-3H3
InChIKeyLBOVENBPYXMPSM-UHFFFAOYSA-N
XLogP3.18
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.24
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-bromo-5-(cyclobutylamino)-2-prop-2-enylpyridazin-3-one
CID 114437022
4-bromo-5-[(1-oxothian-4-yl)amino]-2-prop-2-enylpyridazin-3-one
CID 114442367
4-bromo-5-[(2-methylpiperidin-4-yl)amino]-2-prop-2-enylpyridazin-3-one
CID 106996090
4-bromo-5-(2,3-dihydro-1H-inden-2-ylamino)-2-prop-2-enylpyridazin-3-one
CID 107850738
4-bromo-5-[(6-oxopiperidin-3-yl)amino]-2-prop-2-enylpyridazin-3-one
CID 114437939
4-bromo-5-[(3,3-dimethylcyclopentyl)amino]-2-propan-2-ylpyridazin-3-one
CID 114547965
4-bromo-5-[(1-methylcyclopentyl)amino]-2-prop-2-enylpyridazin-3-one
CID 114435182
5-[(2-aminocyclopropyl)amino]-4-bromo-2-prop-2-enylpyridazin-3-one
CID 114443890
5-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-4-bromo-2-prop-2-enylpyridazin-3-one
CID 114440645
4-bromo-5-[(2-hydroxycycloheptyl)amino]-2-prop-2-enylpyridazin-3-one
CID 114441391
4-bromo-5-[(4-methylcyclohexyl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114437677
4-bromo-2-prop-2-enyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pyridazin-3-one
CID 114437396

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(3,3-dimethylcyclopentyl)amino]-2-prop-2-enylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[(3,3-dimethylcyclopentyl)amino]-2-prop-2-enylpyridazin-3-one (CID 114548054) is 4-bromo-5-[(3,3-dimethylcyclopentyl)amino]-2-prop-2-enylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(3,3-dimethylcyclopentyl)amino]-2-prop-2-enylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(3,3-dimethylcyclopentyl)amino]-2-prop-2-enylpyridazin-3-one is C=CCn1ncc(NC2CCC(C)(C)C2)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[(3,3-dimethylcyclopentyl)amino]-2-prop-2-enylpyridazin-3-one?
The InChIKey is LBOVENBPYXMPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O/c1-4-7-18-13(19)12(15)11(9-16-18)17-10-5-6-14(2,3)8-10/h4,9-10,17H,1,5-8H2,2-3H3.
What are the key properties of 4-bromo-5-[(3,3-dimethylcyclopentyl)amino]-2-prop-2-enylpyridazin-3-one?
4-bromo-5-[(3,3-dimethylcyclopentyl)amino]-2-prop-2-enylpyridazin-3-one has a molecular weight of 326.24 g/mol, XLogP of 3.18, 4 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-prop-2-enylpyridazin-3-one is sourced from PubChem (CID 114548054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).