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

C13H16BrN3O3 — CID 107389371

IUPAC4-bromo-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(NCC2COC(C)(C)O2)c(Br)c1=O
InChIInChI=1S/C13H16BrN3O3/c1-4-5-17-12(18)11(14)10(7-16-17)15-6-9-8-19-13(2,3)20-9/h1,7,9,15H,5-6,8H2,2-3H3
InChIKeyHJSZIVVFMOSMQN-UHFFFAOYSA-N
MW342.19 g/mol
LogP1.20
Rot. Bonds4

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

4-bromo-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one (PubChem CID 107389371) has the molecular formula C13H16BrN3O3 and a molecular weight of 342.19 g/mol. Its IUPAC name is 4-bromo-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
PubChem CID107389371
Molecular FormulaC13H16BrN3O3
Molecular Weight342.19 g/mol
Exact Mass341.04
IUPAC Name4-bromo-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(NCC2COC(C)(C)O2)c(Br)c1=O
InChIInChI=1S/C13H16BrN3O3/c1-4-5-17-12(18)11(14)10(7-16-17)15-6-9-8-19-13(2,3)20-9/h1,7,9,15H,5-6,8H2,2-3H3
InChIKeyHJSZIVVFMOSMQN-UHFFFAOYSA-N
XLogP1.20
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-(2-cyclopropylpropan-2-ylamino)-2-prop-2-ynylpyridazin-3-one
CID 114111348
4-bromo-5-[(2-methylthiolan-2-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114440527
4-bromo-5-[[2-(hydroxymethyl)cyclopentyl]methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114439650
4-bromo-5-(1,4-dithian-2-ylmethylamino)-2-prop-2-ynylpyridazin-3-one
CID 114442684
4-chloro-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-(2-methoxyethyl)pyridazin-3-one
CID 107389667
4-bromo-5-(2-piperidin-1-ylethylamino)-2-prop-2-ynylpyridazin-3-one
CID 114436054
5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-4-bromo-2-prop-2-ynylpyridazin-3-one
CID 114433793
4-bromo-5-[(3-methyl-2-propan-2-ylbutyl)amino]-2-prop-2-ynylpyridazin-3-one
CID 102914193
4-bromo-5-[(4-methyl-1,3-thiazol-2-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114434588
4-bromo-5-(3-morpholin-4-ylpropylamino)-2-prop-2-ynylpyridazin-3-one
CID 114432939

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one (CID 107389371) is 4-bromo-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one is C#CCn1ncc(NCC2COC(C)(C)O2)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one?
The InChIKey is HJSZIVVFMOSMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O3/c1-4-5-17-12(18)11(14)10(7-16-17)15-6-9-8-19-13(2,3)20-9/h1,7,9,15H,5-6,8H2,2-3H3.
What are the key properties of 4-bromo-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one?
4-bromo-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one has a molecular weight of 342.19 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one is sourced from PubChem (CID 107389371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).