2-[[1-(4-bromothiophene-2-carbonyl)azetidin-3-yl]methyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one

C18H18BrN5O2S — CID 126930261

IUPAC2-[[1-(4-bromothiophene-2-carbonyl)azetidin-3-yl]methyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one
SMILESCc1cc(C)n(-c2ccc(=O)n(CC3CN(C(=O)c4cc(Br)cs4)C3)n2)n1
InChIInChI=1S/C18H18BrN5O2S/c1-11-5-12(2)24(20-11)16-3-4-17(25)23(21-16)9-13-7-22(8-13)18(26)15-6-14(19)10-27-15/h3-6,10,13H,7-9H2,1-2H3
InChIKeyCYFGHDBXECKFMM-UHFFFAOYSA-N
MW448.35 g/mol
LogP2.64
Rot. Bonds4

About 2-[[1-(4-bromothiophene-2-carbonyl)azetidin-3-yl]methyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one

2-[[1-(4-bromothiophene-2-carbonyl)azetidin-3-yl]methyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one (PubChem CID 126930261) has the molecular formula C18H18BrN5O2S and a molecular weight of 448.35 g/mol. Its IUPAC name is 2-[[1-(4-bromothiophene-2-carbonyl)azetidin-3-yl]methyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one.

Molecular Properties

Compound Name2-[[1-(4-bromothiophene-2-carbonyl)azetidin-3-yl]methyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one
PubChem CID126930261
Molecular FormulaC18H18BrN5O2S
Molecular Weight448.35 g/mol
Exact Mass447.04
IUPAC Name2-[[1-(4-bromothiophene-2-carbonyl)azetidin-3-yl]methyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one
SMILESCc1cc(C)n(-c2ccc(=O)n(CC3CN(C(=O)c4cc(Br)cs4)C3)n2)n1
InChIInChI=1S/C18H18BrN5O2S/c1-11-5-12(2)24(20-11)16-3-4-17(25)23(21-16)9-13-7-22(8-13)18(26)15-6-14(19)10-27-15/h3-6,10,13H,7-9H2,1-2H3
InChIKeyCYFGHDBXECKFMM-UHFFFAOYSA-N
XLogP2.64
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.35
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[1-(3,5-dimethylbenzoyl)azetidin-3-yl]methyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one
CID 134161447
6-(3,5-dimethylpyrazol-1-yl)-2-[[1-(4-fluorobenzoyl)azetidin-3-yl]methyl]pyridazin-3-one
CID 134161457
6-(3,5-dimethylpyrazol-1-yl)-2-[[1-(1-methylindazole-3-carbonyl)azetidin-3-yl]methyl]pyridazin-3-one
CID 126929993
2-[[1-(cyclopentylmethyl)azetidin-3-yl]methyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one
CID 126930258
6-(3,5-dimethylpyrazol-1-yl)-2-[[1-[2-(1-methylindol-3-yl)acetyl]azetidin-3-yl]methyl]pyridazin-3-one
CID 126929967
2-[[1-(cyclohexylmethyl)azetidin-3-yl]methyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one
CID 126930049
6-(3,5-dimethylpyrazol-1-yl)-2-[(1-pyridin-4-ylazetidin-3-yl)methyl]pyridazin-3-one
CID 126930018
6-(3,5-dimethylpyrazol-1-yl)-2-[[1-[(3-methyl-1,2-oxazol-5-yl)methyl]azetidin-3-yl]methyl]pyridazin-3-one
CID 126930056
2-[[1-(6-cyclopropylpyridazin-3-yl)azetidin-3-yl]methyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one
CID 126930075
6-(3,5-dimethylpyrazol-1-yl)-2-[[1-[2-(2-methylpyrazol-3-yl)ethyl]azetidin-3-yl]methyl]pyridazin-3-one
CID 126930177
6-(3,5-dimethylpyrazol-1-yl)-2-[[1-(2-pyrazol-1-ylethyl)azetidin-3-yl]methyl]pyridazin-3-one
CID 126930053
6-(3,5-dimethylpyrazol-1-yl)-2-[[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]methyl]pyridazin-3-one
CID 126930027

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-bromothiophene-2-carbonyl)azetidin-3-yl]methyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one?
The IUPAC name of 2-[[1-(4-bromothiophene-2-carbonyl)azetidin-3-yl]methyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one (CID 126930261) is 2-[[1-(4-bromothiophene-2-carbonyl)azetidin-3-yl]methyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one.
What is the SMILES notation for 2-[[1-(4-bromothiophene-2-carbonyl)azetidin-3-yl]methyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one?
The canonical SMILES for 2-[[1-(4-bromothiophene-2-carbonyl)azetidin-3-yl]methyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one is Cc1cc(C)n(-c2ccc(=O)n(CC3CN(C(=O)c4cc(Br)cs4)C3)n2)n1.
What is the InChIKey of 2-[[1-(4-bromothiophene-2-carbonyl)azetidin-3-yl]methyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one?
The InChIKey is CYFGHDBXECKFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN5O2S/c1-11-5-12(2)24(20-11)16-3-4-17(25)23(21-16)9-13-7-22(8-13)18(26)15-6-14(19)10-27-15/h3-6,10,13H,7-9H2,1-2H3.
What are the key properties of 2-[[1-(4-bromothiophene-2-carbonyl)azetidin-3-yl]methyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one?
2-[[1-(4-bromothiophene-2-carbonyl)azetidin-3-yl]methyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one has a molecular weight of 448.35 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-bromothiophene-2-carbonyl)azetidin-3-yl]methyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one is sourced from PubChem (CID 126930261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).