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

C12H18BrN3O — CID 116570045

IUPAC2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-methylpyrrolidin-3-yl)ethanone
SMILESCc1nn(C)c(CC(=O)C2(C)CCNC2)c1Br
InChIInChI=1S/C12H18BrN3O/c1-8-11(13)9(16(3)15-8)6-10(17)12(2)4-5-14-7-12/h14H,4-7H2,1-3H3
InChIKeyZPOJLHKUSRWASM-UHFFFAOYSA-N
MW300.20 g/mol
LogP1.60
Rot. Bonds3

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

2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-methylpyrrolidin-3-yl)ethanone (PubChem CID 116570045) has the molecular formula C12H18BrN3O and a molecular weight of 300.20 g/mol. Its IUPAC name is 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-methylpyrrolidin-3-yl)ethanone.

Molecular Properties

Compound Name2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-methylpyrrolidin-3-yl)ethanone
PubChem CID116570045
Molecular FormulaC12H18BrN3O
Molecular Weight300.20 g/mol
Exact Mass299.06
IUPAC Name2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-methylpyrrolidin-3-yl)ethanone
SMILESCc1nn(C)c(CC(=O)C2(C)CCNC2)c1Br
InChIInChI=1S/C12H18BrN3O/c1-8-11(13)9(16(3)15-8)6-10(17)12(2)4-5-14-7-12/h14H,4-7H2,1-3H3
InChIKeyZPOJLHKUSRWASM-UHFFFAOYSA-N
XLogP1.60
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-methylpyrrolidin-3-yl)ethanone?
The IUPAC name of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-methylpyrrolidin-3-yl)ethanone (CID 116570045) is 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-methylpyrrolidin-3-yl)ethanone.
What is the SMILES notation for 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-methylpyrrolidin-3-yl)ethanone?
The canonical SMILES for 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-methylpyrrolidin-3-yl)ethanone is Cc1nn(C)c(CC(=O)C2(C)CCNC2)c1Br.
What is the InChIKey of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-methylpyrrolidin-3-yl)ethanone?
The InChIKey is ZPOJLHKUSRWASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O/c1-8-11(13)9(16(3)15-8)6-10(17)12(2)4-5-14-7-12/h14H,4-7H2,1-3H3.
What are the key properties of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-methylpyrrolidin-3-yl)ethanone?
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-methylpyrrolidin-3-yl)ethanone has a molecular weight of 300.20 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-methylpyrrolidin-3-yl)ethanone is sourced from PubChem (CID 116570045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).