4-bromo-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-2-prop-2-ynylpyridazin-3-one

C11H10BrN5O2 — CID 114434376

IUPAC4-bromo-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(NCc2nc(C)no2)c(Br)c1=O
InChIInChI=1S/C11H10BrN5O2/c1-3-4-17-11(18)10(12)8(5-14-17)13-6-9-15-7(2)16-19-9/h1,5,13H,4,6H2,2H3
InChIKeyLDTJCASWLOYCFT-UHFFFAOYSA-N
MW324.14 g/mol
LogP0.94
Rot. Bonds4

About 4-bromo-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-2-prop-2-ynylpyridazin-3-one

4-bromo-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-2-prop-2-ynylpyridazin-3-one (PubChem CID 114434376) has the molecular formula C11H10BrN5O2 and a molecular weight of 324.14 g/mol. Its IUPAC name is 4-bromo-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-2-prop-2-ynylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
PubChem CID114434376
Molecular FormulaC11H10BrN5O2
Molecular Weight324.14 g/mol
Exact Mass323.00
IUPAC Name4-bromo-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(NCc2nc(C)no2)c(Br)c1=O
InChIInChI=1S/C11H10BrN5O2/c1-3-4-17-11(18)10(12)8(5-14-17)13-6-9-15-7(2)16-19-9/h1,5,13H,4,6H2,2H3
InChIKeyLDTJCASWLOYCFT-UHFFFAOYSA-N
XLogP0.94
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.14
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-(cyclopropylmethyl)-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]pyridazin-3-one
CID 114434385
methyl 2-[5-bromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-6-oxopyridazin-1-yl]acetate
CID 114434378
4-bromo-5-[(2-methylpyrimidin-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114434402
4-bromo-5-(2,2-dimethylpropylamino)-2-prop-2-ynylpyridazin-3-one
CID 114434785
4-bromo-5-[(4-methyl-1,3-thiazol-2-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114434588
4-bromo-5-[(3-methyl-2-propan-2-ylbutyl)amino]-2-prop-2-ynylpyridazin-3-one
CID 102914193
4-bromo-2-prop-2-ynyl-5-(pyridin-2-ylmethylamino)pyridazin-3-one
CID 114432549
4-bromo-5-[(3-bromothiophen-2-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114440356
4-bromo-5-(2-chloroprop-2-enylamino)-2-prop-2-ynylpyridazin-3-one
CID 114441934
4-bromo-5-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-prop-2-ynylpyridazin-3-one
CID 114440890
4-bromo-5-[1-(dimethylamino)propan-2-ylamino]-2-prop-2-ynylpyridazin-3-one
CID 114440975
4-chloro-2-(2-methoxyethyl)-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]pyridazin-3-one
CID 114434381

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-2-prop-2-ynylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-2-prop-2-ynylpyridazin-3-one (CID 114434376) is 4-bromo-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-2-prop-2-ynylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-2-prop-2-ynylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-2-prop-2-ynylpyridazin-3-one is C#CCn1ncc(NCc2nc(C)no2)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-2-prop-2-ynylpyridazin-3-one?
The InChIKey is LDTJCASWLOYCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN5O2/c1-3-4-17-11(18)10(12)8(5-14-17)13-6-9-15-7(2)16-19-9/h1,5,13H,4,6H2,2H3.
What are the key properties of 4-bromo-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-2-prop-2-ynylpyridazin-3-one?
4-bromo-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-2-prop-2-ynylpyridazin-3-one has a molecular weight of 324.14 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-2-prop-2-ynylpyridazin-3-one is sourced from PubChem (CID 114434376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).