4-bromo-5-(2-cyclopropylpropan-2-ylamino)-2-prop-2-ynylpyridazin-3-one

C13H16BrN3O — CID 114111348

IUPAC4-bromo-5-(2-cyclopropylpropan-2-ylamino)-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(NC(C)(C)C2CC2)c(Br)c1=O
InChIInChI=1S/C13H16BrN3O/c1-4-7-17-12(18)11(14)10(8-15-17)16-13(2,3)9-5-6-9/h1,8-9,16H,5-7H2,2-3H3
InChIKeyQETCGDMOHDFYOF-UHFFFAOYSA-N
MW310.20 g/mol
LogP2.24
Rot. Bonds4

About 4-bromo-5-(2-cyclopropylpropan-2-ylamino)-2-prop-2-ynylpyridazin-3-one

4-bromo-5-(2-cyclopropylpropan-2-ylamino)-2-prop-2-ynylpyridazin-3-one (PubChem CID 114111348) has the molecular formula C13H16BrN3O and a molecular weight of 310.20 g/mol. Its IUPAC name is 4-bromo-5-(2-cyclopropylpropan-2-ylamino)-2-prop-2-ynylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-(2-cyclopropylpropan-2-ylamino)-2-prop-2-ynylpyridazin-3-one
PubChem CID114111348
Molecular FormulaC13H16BrN3O
Molecular Weight310.20 g/mol
Exact Mass309.05
IUPAC Name4-bromo-5-(2-cyclopropylpropan-2-ylamino)-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(NC(C)(C)C2CC2)c(Br)c1=O
InChIInChI=1S/C13H16BrN3O/c1-4-7-17-12(18)11(14)10(8-15-17)16-13(2,3)9-5-6-9/h1,8-9,16H,5-7H2,2-3H3
InChIKeyQETCGDMOHDFYOF-UHFFFAOYSA-N
XLogP2.24
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.20
LogP ≤ 52.24
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-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-prop-2-ynylpyridazin-3-one
CID 114440890
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-[(3-methyl-2-propan-2-ylbutyl)amino]-2-prop-2-ynylpyridazin-3-one
CID 102914193
4,5-dibromo-2-prop-2-ynylpyridazin-3-one
CID 104840224
4-bromo-5-[[2-(hydroxymethyl)cyclopentyl]methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114439650
4-bromo-5-[(3-ethyl-2-methylcyclopentyl)amino]-2-prop-2-ynylpyridazin-3-one
CID 114439151
4-bromo-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
CID 107389371
4-bromo-5-[(1-methylpyrazol-4-yl)amino]-2-prop-2-ynylpyridazin-3-one
CID 114433458
4-bromo-2-(cyclopropylmethyl)-5-(prop-2-ynylamino)pyridazin-3-one
CID 114436899
4-bromo-5-(2-piperidin-1-ylethylamino)-2-prop-2-ynylpyridazin-3-one
CID 114436054
4-bromo-5-[(1,1-dioxothiolan-3-yl)amino]-2-prop-2-ynylpyridazin-3-one
CID 114432292

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(2-cyclopropylpropan-2-ylamino)-2-prop-2-ynylpyridazin-3-one?
The IUPAC name of 4-bromo-5-(2-cyclopropylpropan-2-ylamino)-2-prop-2-ynylpyridazin-3-one (CID 114111348) is 4-bromo-5-(2-cyclopropylpropan-2-ylamino)-2-prop-2-ynylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-(2-cyclopropylpropan-2-ylamino)-2-prop-2-ynylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-(2-cyclopropylpropan-2-ylamino)-2-prop-2-ynylpyridazin-3-one is C#CCn1ncc(NC(C)(C)C2CC2)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-(2-cyclopropylpropan-2-ylamino)-2-prop-2-ynylpyridazin-3-one?
The InChIKey is QETCGDMOHDFYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-4-7-17-12(18)11(14)10(8-15-17)16-13(2,3)9-5-6-9/h1,8-9,16H,5-7H2,2-3H3.
What are the key properties of 4-bromo-5-(2-cyclopropylpropan-2-ylamino)-2-prop-2-ynylpyridazin-3-one?
4-bromo-5-(2-cyclopropylpropan-2-ylamino)-2-prop-2-ynylpyridazin-3-one has a molecular weight of 310.20 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(2-cyclopropylpropan-2-ylamino)-2-prop-2-ynylpyridazin-3-one is sourced from PubChem (CID 114111348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).