4-bromo-5-[(3-ethyl-2-methylcyclopentyl)amino]-2-prop-2-ynylpyridazin-3-one

C15H20BrN3O — CID 114439151

IUPAC4-bromo-5-[(3-ethyl-2-methylcyclopentyl)amino]-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(NC2CCC(CC)C2C)c(Br)c1=O
InChIInChI=1S/C15H20BrN3O/c1-4-8-19-15(20)14(16)13(9-17-19)18-12-7-6-11(5-2)10(12)3/h1,9-12,18H,5-8H2,2-3H3
InChIKeyPSKHNTGFECTHKN-UHFFFAOYSA-N
MW338.25 g/mol
LogP2.88
Rot. Bonds4

About 4-bromo-5-[(3-ethyl-2-methylcyclopentyl)amino]-2-prop-2-ynylpyridazin-3-one

4-bromo-5-[(3-ethyl-2-methylcyclopentyl)amino]-2-prop-2-ynylpyridazin-3-one (PubChem CID 114439151) has the molecular formula C15H20BrN3O and a molecular weight of 338.25 g/mol. Its IUPAC name is 4-bromo-5-[(3-ethyl-2-methylcyclopentyl)amino]-2-prop-2-ynylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(3-ethyl-2-methylcyclopentyl)amino]-2-prop-2-ynylpyridazin-3-one
PubChem CID114439151
Molecular FormulaC15H20BrN3O
Molecular Weight338.25 g/mol
Exact Mass337.08
IUPAC Name4-bromo-5-[(3-ethyl-2-methylcyclopentyl)amino]-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(NC2CCC(CC)C2C)c(Br)c1=O
InChIInChI=1S/C15H20BrN3O/c1-4-8-19-15(20)14(16)13(9-17-19)18-12-7-6-11(5-2)10(12)3/h1,9-12,18H,5-8H2,2-3H3
InChIKeyPSKHNTGFECTHKN-UHFFFAOYSA-N
XLogP2.88
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-5-(2-cyclopropylpropan-2-ylamino)-2-prop-2-ynylpyridazin-3-one
CID 114111348
4-bromo-5-[(1,1-dioxothiolan-3-yl)amino]-2-prop-2-ynylpyridazin-3-one
CID 114432292
5-bromo-4-[(3-ethyl-2-methylcyclopentyl)amino]-1H-pyridazin-6-one
CID 114386141
4-chloro-5-[(3-ethyl-2-methylcyclopentyl)amino]-2-(2-methylpropyl)pyridazin-3-one
CID 114439163
4-bromo-5-(2,2-dimethylpropylamino)-2-prop-2-ynylpyridazin-3-one
CID 114434785
4-bromo-5-[(1-ethylpiperidin-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114436224
4-bromo-5-(pentan-2-ylamino)-2-prop-2-ynylpyridazin-3-one
CID 114431978
4-bromo-5-[[2-(hydroxymethyl)cyclopentyl]methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114439650
3-[(5-bromo-6-oxo-1-prop-2-ynylpyridazin-4-yl)amino]-N-propylpropanamide
CID 114436548
4-bromo-5-[(1-hydroxy-3-methylcyclohexyl)methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114439345
4-bromo-5-[(1-methylpyrazol-4-yl)amino]-2-prop-2-ynylpyridazin-3-one
CID 114433458
4-bromo-5-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-prop-2-ynylpyridazin-3-one
CID 114440890

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(3-ethyl-2-methylcyclopentyl)amino]-2-prop-2-ynylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[(3-ethyl-2-methylcyclopentyl)amino]-2-prop-2-ynylpyridazin-3-one (CID 114439151) is 4-bromo-5-[(3-ethyl-2-methylcyclopentyl)amino]-2-prop-2-ynylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(3-ethyl-2-methylcyclopentyl)amino]-2-prop-2-ynylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(3-ethyl-2-methylcyclopentyl)amino]-2-prop-2-ynylpyridazin-3-one is C#CCn1ncc(NC2CCC(CC)C2C)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[(3-ethyl-2-methylcyclopentyl)amino]-2-prop-2-ynylpyridazin-3-one?
The InChIKey is PSKHNTGFECTHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O/c1-4-8-19-15(20)14(16)13(9-17-19)18-12-7-6-11(5-2)10(12)3/h1,9-12,18H,5-8H2,2-3H3.
What are the key properties of 4-bromo-5-[(3-ethyl-2-methylcyclopentyl)amino]-2-prop-2-ynylpyridazin-3-one?
4-bromo-5-[(3-ethyl-2-methylcyclopentyl)amino]-2-prop-2-ynylpyridazin-3-one has a molecular weight of 338.25 g/mol, XLogP of 2.88, 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-ethyl-2-methylcyclopentyl)amino]-2-prop-2-ynylpyridazin-3-one is sourced from PubChem (CID 114439151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).