4-bromo-5-[(3-methyl-2-propan-2-ylbutyl)amino]-2-prop-2-ynylpyridazin-3-one

C15H22BrN3O — CID 102914193

IUPAC4-bromo-5-[(3-methyl-2-propan-2-ylbutyl)amino]-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(NCC(C(C)C)C(C)C)c(Br)c1=O
InChIInChI=1S/C15H22BrN3O/c1-6-7-19-15(20)14(16)13(9-18-19)17-8-12(10(2)3)11(4)5/h1,9-12,17H,7-8H2,2-5H3
InChIKeyCCWIWRWGEINCTC-UHFFFAOYSA-N
MW340.27 g/mol
LogP2.98
Rot. Bonds6

About 4-bromo-5-[(3-methyl-2-propan-2-ylbutyl)amino]-2-prop-2-ynylpyridazin-3-one

4-bromo-5-[(3-methyl-2-propan-2-ylbutyl)amino]-2-prop-2-ynylpyridazin-3-one (PubChem CID 102914193) has the molecular formula C15H22BrN3O and a molecular weight of 340.27 g/mol. Its IUPAC name is 4-bromo-5-[(3-methyl-2-propan-2-ylbutyl)amino]-2-prop-2-ynylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(3-methyl-2-propan-2-ylbutyl)amino]-2-prop-2-ynylpyridazin-3-one
PubChem CID102914193
Molecular FormulaC15H22BrN3O
Molecular Weight340.27 g/mol
Exact Mass339.09
IUPAC Name4-bromo-5-[(3-methyl-2-propan-2-ylbutyl)amino]-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(NCC(C(C)C)C(C)C)c(Br)c1=O
InChIInChI=1S/C15H22BrN3O/c1-6-7-19-15(20)14(16)13(9-18-19)17-8-12(10(2)3)11(4)5/h1,9-12,17H,7-8H2,2-5H3
InChIKeyCCWIWRWGEINCTC-UHFFFAOYSA-N
XLogP2.98
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.27
LogP ≤ 52.98
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-2-ethyl-5-[(3-methyl-2-propan-2-ylbutyl)amino]pyridazin-3-one
CID 102913854
4-bromo-5-(2,2-dimethylpropylamino)-2-prop-2-ynylpyridazin-3-one
CID 114434785
4-bromo-2-(2-methoxyethyl)-5-[(3-methyl-2-propan-2-ylbutyl)amino]pyridazin-3-one
CID 102913926
4-bromo-5-(pentan-2-ylamino)-2-prop-2-ynylpyridazin-3-one
CID 114431978
4-bromo-5-[1-(dimethylamino)propan-2-ylamino]-2-prop-2-ynylpyridazin-3-one
CID 114440975
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-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-prop-2-ynylpyridazin-3-one
CID 106162164
4-bromo-5-(2-piperidin-1-ylethylamino)-2-prop-2-ynylpyridazin-3-one
CID 114436054
4-bromo-5-(2-cyclopropylpropan-2-ylamino)-2-prop-2-ynylpyridazin-3-one
CID 114111348
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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(3-methyl-2-propan-2-ylbutyl)amino]-2-prop-2-ynylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[(3-methyl-2-propan-2-ylbutyl)amino]-2-prop-2-ynylpyridazin-3-one (CID 102914193) is 4-bromo-5-[(3-methyl-2-propan-2-ylbutyl)amino]-2-prop-2-ynylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(3-methyl-2-propan-2-ylbutyl)amino]-2-prop-2-ynylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(3-methyl-2-propan-2-ylbutyl)amino]-2-prop-2-ynylpyridazin-3-one is C#CCn1ncc(NCC(C(C)C)C(C)C)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[(3-methyl-2-propan-2-ylbutyl)amino]-2-prop-2-ynylpyridazin-3-one?
The InChIKey is CCWIWRWGEINCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3O/c1-6-7-19-15(20)14(16)13(9-18-19)17-8-12(10(2)3)11(4)5/h1,9-12,17H,7-8H2,2-5H3.
What are the key properties of 4-bromo-5-[(3-methyl-2-propan-2-ylbutyl)amino]-2-prop-2-ynylpyridazin-3-one?
4-bromo-5-[(3-methyl-2-propan-2-ylbutyl)amino]-2-prop-2-ynylpyridazin-3-one has a molecular weight of 340.27 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(3-methyl-2-propan-2-ylbutyl)amino]-2-prop-2-ynylpyridazin-3-one is sourced from PubChem (CID 102914193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).