1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethanone

C20H22BrN3O — CID 56561782

IUPAC1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethanone
SMILESCc1nn(CC(=O)c2cc(C)n(Cc3ccccc3)c2C)c(C)c1Br
InChIInChI=1S/C20H22BrN3O/c1-13-10-18(15(3)23(13)11-17-8-6-5-7-9-17)19(25)12-24-16(4)20(21)14(2)22-24/h5-10H,11-12H2,1-4H3
InChIKeyZAAAWYWNQOPWKK-UHFFFAOYSA-N
MW400.32 g/mol
LogP4.61
Rot. Bonds5

About 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethanone

1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethanone (PubChem CID 56561782) has the molecular formula C20H22BrN3O and a molecular weight of 400.32 g/mol. Its IUPAC name is 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethanone
PubChem CID56561782
Molecular FormulaC20H22BrN3O
Molecular Weight400.32 g/mol
Exact Mass399.09
IUPAC Name1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethanone
SMILESCc1nn(CC(=O)c2cc(C)n(Cc3ccccc3)c2C)c(C)c1Br
InChIInChI=1S/C20H22BrN3O/c1-13-10-18(15(3)23(13)11-17-8-6-5-7-9-17)19(25)12-24-16(4)20(21)14(2)22-24/h5-10H,11-12H2,1-4H3
InChIKeyZAAAWYWNQOPWKK-UHFFFAOYSA-N
XLogP4.61
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.32
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)ethanone
CID 17411925
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(2-methoxyphenyl)ethanone
CID 62129748
1-benzyl-2,5-dimethylpyrrole-3-carboxamide
CID 47108355
1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[2-(hydroxymethyl)benzimidazol-1-yl]ethanone
CID 52891192
1-benzyl-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2,5-dimethylpyrrole-3-carboxamide
CID 34463265
1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethanone
CID 9248909
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(3,4-dichlorophenyl)ethanone
CID 62130935
ethyl 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 661090
3-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 4819005
3-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-5-propan-2-ylimidazolidine-2,4-dione
CID 18097294
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1-benzyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 2458488
1-(2-bromophenyl)-2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone
CID 62129519

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethanone?
The IUPAC name of 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethanone (CID 56561782) is 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethanone.
What is the SMILES notation for 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethanone?
The canonical SMILES for 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethanone is Cc1nn(CC(=O)c2cc(C)n(Cc3ccccc3)c2C)c(C)c1Br.
What is the InChIKey of 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethanone?
The InChIKey is ZAAAWYWNQOPWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O/c1-13-10-18(15(3)23(13)11-17-8-6-5-7-9-17)19(25)12-24-16(4)20(21)14(2)22-24/h5-10H,11-12H2,1-4H3.
What are the key properties of 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethanone?
1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethanone has a molecular weight of 400.32 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethanone is sourced from PubChem (CID 56561782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).