4-bromo-5-(2,2-dimethylpropylamino)-2-prop-2-ynylpyridazin-3-one

C12H16BrN3O — CID 114434785

IUPAC4-bromo-5-(2,2-dimethylpropylamino)-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(NCC(C)(C)C)c(Br)c1=O
InChIInChI=1S/C12H16BrN3O/c1-5-6-16-11(17)10(13)9(7-15-16)14-8-12(2,3)4/h1,7,14H,6,8H2,2-4H3
InChIKeyIAASUBODWYLEQO-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.10
Rot. Bonds3

About 4-bromo-5-(2,2-dimethylpropylamino)-2-prop-2-ynylpyridazin-3-one

4-bromo-5-(2,2-dimethylpropylamino)-2-prop-2-ynylpyridazin-3-one (PubChem CID 114434785) has the molecular formula C12H16BrN3O and a molecular weight of 298.18 g/mol. Its IUPAC name is 4-bromo-5-(2,2-dimethylpropylamino)-2-prop-2-ynylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-(2,2-dimethylpropylamino)-2-prop-2-ynylpyridazin-3-one
PubChem CID114434785
Molecular FormulaC12H16BrN3O
Molecular Weight298.18 g/mol
Exact Mass297.05
IUPAC Name4-bromo-5-(2,2-dimethylpropylamino)-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(NCC(C)(C)C)c(Br)c1=O
InChIInChI=1S/C12H16BrN3O/c1-5-6-16-11(17)10(13)9(7-15-16)14-8-12(2,3)4/h1,7,14H,6,8H2,2-4H3
InChIKeyIAASUBODWYLEQO-UHFFFAOYSA-N
XLogP2.10
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-bromo-5-(2,2-dimethylpropylamino)-2-prop-2-ynylpyridazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-5-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-prop-2-ynylpyridazin-3-one
CID 114440890
4-bromo-5-[(3-methyl-2-propan-2-ylbutyl)amino]-2-prop-2-ynylpyridazin-3-one
CID 102914193
4-bromo-5-(2-cyclopropylpropan-2-ylamino)-2-prop-2-ynylpyridazin-3-one
CID 114111348
4-bromo-5-(2-chloroprop-2-enylamino)-2-prop-2-ynylpyridazin-3-one
CID 114441934
4-bromo-5-[(4-methyl-1,3-thiazol-2-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114434588
4-bromo-5-(2-piperidin-1-ylethylamino)-2-prop-2-ynylpyridazin-3-one
CID 114436054
4-bromo-5-[(2-methylthiolan-2-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114440527
4-bromo-5-(pentan-2-ylamino)-2-prop-2-ynylpyridazin-3-one
CID 114431978
4-bromo-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
CID 107389371
4-bromo-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114435048
3-[(5-bromo-6-oxo-1-prop-2-ynylpyridazin-4-yl)amino]-N-propylpropanamide
CID 114436548
4-bromo-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114434376

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(2,2-dimethylpropylamino)-2-prop-2-ynylpyridazin-3-one?
The IUPAC name of 4-bromo-5-(2,2-dimethylpropylamino)-2-prop-2-ynylpyridazin-3-one (CID 114434785) is 4-bromo-5-(2,2-dimethylpropylamino)-2-prop-2-ynylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-(2,2-dimethylpropylamino)-2-prop-2-ynylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-(2,2-dimethylpropylamino)-2-prop-2-ynylpyridazin-3-one is C#CCn1ncc(NCC(C)(C)C)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-(2,2-dimethylpropylamino)-2-prop-2-ynylpyridazin-3-one?
The InChIKey is IAASUBODWYLEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O/c1-5-6-16-11(17)10(13)9(7-15-16)14-8-12(2,3)4/h1,7,14H,6,8H2,2-4H3.
What are the key properties of 4-bromo-5-(2,2-dimethylpropylamino)-2-prop-2-ynylpyridazin-3-one?
4-bromo-5-(2,2-dimethylpropylamino)-2-prop-2-ynylpyridazin-3-one has a molecular weight of 298.18 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(2,2-dimethylpropylamino)-2-prop-2-ynylpyridazin-3-one is sourced from PubChem (CID 114434785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).