4-bromo-5-[(1-hydroxy-3-methylcyclohexyl)methylamino]-2-prop-2-ynylpyridazin-3-one

C15H20BrN3O2 — CID 114439345

IUPAC4-bromo-5-[(1-hydroxy-3-methylcyclohexyl)methylamino]-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(NCC2(O)CCCC(C)C2)c(Br)c1=O
InChIInChI=1S/C15H20BrN3O2/c1-3-7-19-14(20)13(16)12(9-18-19)17-10-15(21)6-4-5-11(2)8-15/h1,9,11,17,21H,4-8,10H2,2H3
InChIKeyUXNPJEDEXHIRIC-UHFFFAOYSA-N
MW354.25 g/mol
LogP1.99
Rot. Bonds4

About 4-bromo-5-[(1-hydroxy-3-methylcyclohexyl)methylamino]-2-prop-2-ynylpyridazin-3-one

4-bromo-5-[(1-hydroxy-3-methylcyclohexyl)methylamino]-2-prop-2-ynylpyridazin-3-one (PubChem CID 114439345) has the molecular formula C15H20BrN3O2 and a molecular weight of 354.25 g/mol. Its IUPAC name is 4-bromo-5-[(1-hydroxy-3-methylcyclohexyl)methylamino]-2-prop-2-ynylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(1-hydroxy-3-methylcyclohexyl)methylamino]-2-prop-2-ynylpyridazin-3-one
PubChem CID114439345
Molecular FormulaC15H20BrN3O2
Molecular Weight354.25 g/mol
Exact Mass353.07
IUPAC Name4-bromo-5-[(1-hydroxy-3-methylcyclohexyl)methylamino]-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(NCC2(O)CCCC(C)C2)c(Br)c1=O
InChIInChI=1S/C15H20BrN3O2/c1-3-7-19-14(20)13(16)12(9-18-19)17-10-15(21)6-4-5-11(2)8-15/h1,9,11,17,21H,4-8,10H2,2H3
InChIKeyUXNPJEDEXHIRIC-UHFFFAOYSA-N
XLogP1.99
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-ethyl-5-[(1-hydroxycyclopentyl)methylamino]pyridazin-3-one
CID 114439303
4-bromo-5-[(1-hydroxy-4-methylcyclohexyl)methylamino]-2-propylpyridazin-3-one
CID 114439333
4-bromo-5-[(2-methylthiolan-2-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114440527
4-bromo-5-(2,2-dimethylpropylamino)-2-prop-2-ynylpyridazin-3-one
CID 114434785
4-bromo-2-butyl-5-[(1-hydroxycyclopentyl)methylamino]pyridazin-3-one
CID 114439301
4-bromo-5-[[2-(hydroxymethyl)cyclopentyl]methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114439650
4-chloro-5-[(1-hydroxy-3-methylcyclohexyl)methylamino]-2-propan-2-ylpyridazin-3-one
CID 114439346
4-bromo-5-(2-cyclopropylpropan-2-ylamino)-2-prop-2-ynylpyridazin-3-one
CID 114111348
4-bromo-5-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-prop-2-ynylpyridazin-3-one
CID 114440890
4-bromo-5-[(3-ethyl-2-methylcyclopentyl)amino]-2-prop-2-ynylpyridazin-3-one
CID 114439151
4-bromo-5-[(1-ethylpiperidin-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114436224
4-bromo-5-(2-piperidin-1-ylethylamino)-2-prop-2-ynylpyridazin-3-one
CID 114436054

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(1-hydroxy-3-methylcyclohexyl)methylamino]-2-prop-2-ynylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[(1-hydroxy-3-methylcyclohexyl)methylamino]-2-prop-2-ynylpyridazin-3-one (CID 114439345) is 4-bromo-5-[(1-hydroxy-3-methylcyclohexyl)methylamino]-2-prop-2-ynylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(1-hydroxy-3-methylcyclohexyl)methylamino]-2-prop-2-ynylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(1-hydroxy-3-methylcyclohexyl)methylamino]-2-prop-2-ynylpyridazin-3-one is C#CCn1ncc(NCC2(O)CCCC(C)C2)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[(1-hydroxy-3-methylcyclohexyl)methylamino]-2-prop-2-ynylpyridazin-3-one?
The InChIKey is UXNPJEDEXHIRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O2/c1-3-7-19-14(20)13(16)12(9-18-19)17-10-15(21)6-4-5-11(2)8-15/h1,9,11,17,21H,4-8,10H2,2H3.
What are the key properties of 4-bromo-5-[(1-hydroxy-3-methylcyclohexyl)methylamino]-2-prop-2-ynylpyridazin-3-one?
4-bromo-5-[(1-hydroxy-3-methylcyclohexyl)methylamino]-2-prop-2-ynylpyridazin-3-one has a molecular weight of 354.25 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(1-hydroxy-3-methylcyclohexyl)methylamino]-2-prop-2-ynylpyridazin-3-one is sourced from PubChem (CID 114439345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).