2-[[1-(4-bromothiophene-2-carbonyl)pyrrolidin-2-yl]methyl]-6-tert-butylpyridazin-3-one

C18H22BrN3O2S — CID 126924183

IUPAC2-[[1-(4-bromothiophene-2-carbonyl)pyrrolidin-2-yl]methyl]-6-tert-butylpyridazin-3-one
SMILESCC(C)(C)c1ccc(=O)n(CC2CCCN2C(=O)c2cc(Br)cs2)n1
InChIInChI=1S/C18H22BrN3O2S/c1-18(2,3)15-6-7-16(23)22(20-15)10-13-5-4-8-21(13)17(24)14-9-12(19)11-25-14/h6-7,9,11,13H,4-5,8,10H2,1-3H3
InChIKeyVJPOJUHBTZMENB-UHFFFAOYSA-N
MW424.36 g/mol
LogP3.67
Rot. Bonds3

About 2-[[1-(4-bromothiophene-2-carbonyl)pyrrolidin-2-yl]methyl]-6-tert-butylpyridazin-3-one

2-[[1-(4-bromothiophene-2-carbonyl)pyrrolidin-2-yl]methyl]-6-tert-butylpyridazin-3-one (PubChem CID 126924183) has the molecular formula C18H22BrN3O2S and a molecular weight of 424.36 g/mol. Its IUPAC name is 2-[[1-(4-bromothiophene-2-carbonyl)pyrrolidin-2-yl]methyl]-6-tert-butylpyridazin-3-one.

Molecular Properties

Compound Name2-[[1-(4-bromothiophene-2-carbonyl)pyrrolidin-2-yl]methyl]-6-tert-butylpyridazin-3-one
PubChem CID126924183
Molecular FormulaC18H22BrN3O2S
Molecular Weight424.36 g/mol
Exact Mass423.06
IUPAC Name2-[[1-(4-bromothiophene-2-carbonyl)pyrrolidin-2-yl]methyl]-6-tert-butylpyridazin-3-one
SMILESCC(C)(C)c1ccc(=O)n(CC2CCCN2C(=O)c2cc(Br)cs2)n1
InChIInChI=1S/C18H22BrN3O2S/c1-18(2,3)15-6-7-16(23)22(20-15)10-13-5-4-8-21(13)17(24)14-9-12(19)11-25-14/h6-7,9,11,13H,4-5,8,10H2,1-3H3
InChIKeyVJPOJUHBTZMENB-UHFFFAOYSA-N
XLogP3.67
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.36
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[1-(4-bromothiophene-2-carbonyl)pyrrolidin-2-yl]methyl]-6-tert-butylpyridazin-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

6-tert-butyl-2-[[1-(cyclobutanecarbonyl)pyrrolidin-2-yl]methyl]pyridazin-3-one
CID 126923819
6-tert-butyl-2-[[1-(5-tert-butyl-1H-pyrazole-3-carbonyl)pyrrolidin-2-yl]methyl]pyridazin-3-one
CID 126923885
[2-(aminomethyl)pyrrolidin-1-yl]-(4-bromothiophen-2-yl)methanone
CID 119631128
6-tert-butyl-2-[[1-(2-pyrrolidin-1-ylethyl)pyrrolidin-2-yl]methyl]pyridazin-3-one
CID 126923941
6-tert-butyl-2-[[1-[(1-hydroxycyclopentyl)methyl]pyrrolidin-2-yl]methyl]pyridazin-3-one
CID 126924175
6-tert-butyl-2-(cyclopropylmethyl)pyridazin-3-one
CID 126857323
6-tert-butyl-2-[[1-(5-cyclopropylpyrimidin-2-yl)pyrrolidin-2-yl]methyl]pyridazin-3-one
CID 126924150
6-[2-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]pyrrolidin-1-yl]-3-methyl-1H-pyrimidine-2,4-dione
CID 126923988
6-tert-butyl-2-[[1-[(1-methyl-2-oxo-4-pyridinyl)methyl]pyrrolidin-2-yl]methyl]pyridazin-3-one
CID 126924053
6-tert-butyl-2-[[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylmethyl)pyrrolidin-2-yl]methyl]pyridazin-3-one
CID 126924017
6-tert-butyl-2-[[1-[(2-methyltriazol-4-yl)methyl]pyrrolidin-2-yl]methyl]pyridazin-3-one
CID 126924010
6-tert-butyl-2-[[1-[6-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-2-yl]methyl]pyridazin-3-one
CID 126924003

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-bromothiophene-2-carbonyl)pyrrolidin-2-yl]methyl]-6-tert-butylpyridazin-3-one?
The IUPAC name of 2-[[1-(4-bromothiophene-2-carbonyl)pyrrolidin-2-yl]methyl]-6-tert-butylpyridazin-3-one (CID 126924183) is 2-[[1-(4-bromothiophene-2-carbonyl)pyrrolidin-2-yl]methyl]-6-tert-butylpyridazin-3-one.
What is the SMILES notation for 2-[[1-(4-bromothiophene-2-carbonyl)pyrrolidin-2-yl]methyl]-6-tert-butylpyridazin-3-one?
The canonical SMILES for 2-[[1-(4-bromothiophene-2-carbonyl)pyrrolidin-2-yl]methyl]-6-tert-butylpyridazin-3-one is CC(C)(C)c1ccc(=O)n(CC2CCCN2C(=O)c2cc(Br)cs2)n1.
What is the InChIKey of 2-[[1-(4-bromothiophene-2-carbonyl)pyrrolidin-2-yl]methyl]-6-tert-butylpyridazin-3-one?
The InChIKey is VJPOJUHBTZMENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O2S/c1-18(2,3)15-6-7-16(23)22(20-15)10-13-5-4-8-21(13)17(24)14-9-12(19)11-25-14/h6-7,9,11,13H,4-5,8,10H2,1-3H3.
What are the key properties of 2-[[1-(4-bromothiophene-2-carbonyl)pyrrolidin-2-yl]methyl]-6-tert-butylpyridazin-3-one?
2-[[1-(4-bromothiophene-2-carbonyl)pyrrolidin-2-yl]methyl]-6-tert-butylpyridazin-3-one has a molecular weight of 424.36 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-bromothiophene-2-carbonyl)pyrrolidin-2-yl]methyl]-6-tert-butylpyridazin-3-one is sourced from PubChem (CID 126924183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).