1-[4-(4-bromophenyl)phenyl]-2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylethanone

C23H19BrN4OS — CID 16603024

IUPAC1-[4-(4-bromophenyl)phenyl]-2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylethanone
SMILESCc1cc(C)n(-c2ccc(SCC(=O)c3ccc(-c4ccc(Br)cc4)cc3)nn2)n1
InChIInChI=1S/C23H19BrN4OS/c1-15-13-16(2)28(27-15)22-11-12-23(26-25-22)30-14-21(29)19-5-3-17(4-6-19)18-7-9-20(24)10-8-18/h3-13H,14H2,1-2H3
InChIKeyUICWTVZQHBPVOP-UHFFFAOYSA-N
MW479.40 g/mol
LogP5.68
Rot. Bonds6

About 1-[4-(4-bromophenyl)phenyl]-2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylethanone

1-[4-(4-bromophenyl)phenyl]-2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylethanone (PubChem CID 16603024) has the molecular formula C23H19BrN4OS and a molecular weight of 479.40 g/mol. Its IUPAC name is 1-[4-(4-bromophenyl)phenyl]-2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylethanone.

Molecular Properties

Compound Name1-[4-(4-bromophenyl)phenyl]-2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylethanone
PubChem CID16603024
Molecular FormulaC23H19BrN4OS
Molecular Weight479.40 g/mol
Exact Mass478.05
IUPAC Name1-[4-(4-bromophenyl)phenyl]-2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylethanone
SMILESCc1cc(C)n(-c2ccc(SCC(=O)c3ccc(-c4ccc(Br)cc4)cc3)nn2)n1
InChIInChI=1S/C23H19BrN4OS/c1-15-13-16(2)28(27-15)22-11-12-23(26-25-22)30-14-21(29)19-5-3-17(4-6-19)18-7-9-20(24)10-8-18/h3-13H,14H2,1-2H3
InChIKeyUICWTVZQHBPVOP-UHFFFAOYSA-N
XLogP5.68
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.40
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylacetyl]phenyl]benzamide
CID 24600113
N-[2-(4-bromophenoxy)ethyl]-2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanyl-N-methylacetamide
CID 16603056
1-(azepan-1-yl)-2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylethanone
CID 17463551
3-(3,5-dimethylpyrazol-1-yl)-6-prop-2-enylsulfanylpyridazine
CID 121031281
3-(3,5-dimethylpyrazol-1-yl)-6-(2-methylpropylsulfanyl)pyridazine
CID 121031284
N-carbamoyl-3-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylpropanamide
CID 24600183
2-(6-imidazol-1-ylpyridazin-3-yl)sulfanyl-1-(4-methylphenyl)ethanone
CID 121031343
2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanyl-N-(1,3-diphenylpyrazol-5-yl)acetamide
CID 24600072
2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanyl-1-(2-ethylpiperidin-1-yl)ethanone
CID 17453247
6-amino-1-benzyl-5-[2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylacetyl]-3-ethylpyrimidine-2,4-dione
CID 24600104
2-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]sulfanyl-1-(4-methylphenyl)ethanone
CID 121031387
3-[(3,5-dimethoxyphenyl)methylsulfanyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazine
CID 121031286

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromophenyl)phenyl]-2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylethanone?
The IUPAC name of 1-[4-(4-bromophenyl)phenyl]-2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylethanone (CID 16603024) is 1-[4-(4-bromophenyl)phenyl]-2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylethanone.
What is the SMILES notation for 1-[4-(4-bromophenyl)phenyl]-2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylethanone?
The canonical SMILES for 1-[4-(4-bromophenyl)phenyl]-2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylethanone is Cc1cc(C)n(-c2ccc(SCC(=O)c3ccc(-c4ccc(Br)cc4)cc3)nn2)n1.
What is the InChIKey of 1-[4-(4-bromophenyl)phenyl]-2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylethanone?
The InChIKey is UICWTVZQHBPVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN4OS/c1-15-13-16(2)28(27-15)22-11-12-23(26-25-22)30-14-21(29)19-5-3-17(4-6-19)18-7-9-20(24)10-8-18/h3-13H,14H2,1-2H3.
What are the key properties of 1-[4-(4-bromophenyl)phenyl]-2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylethanone?
1-[4-(4-bromophenyl)phenyl]-2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylethanone has a molecular weight of 479.40 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromophenyl)phenyl]-2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]sulfanylethanone is sourced from PubChem (CID 16603024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).