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

C12H18BrN3O — CID 116572602

IUPAC2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(4-methylpyrrolidin-3-yl)ethanone
SMILESCc1nn(C)c(CC(=O)C2CNCC2C)c1Br
InChIInChI=1S/C12H18BrN3O/c1-7-5-14-6-9(7)11(17)4-10-12(13)8(2)15-16(10)3/h7,9,14H,4-6H2,1-3H3
InChIKeyOGDPQLAZRVPBCN-UHFFFAOYSA-N
MW300.20 g/mol
LogP1.46
Rot. Bonds3

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

2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(4-methylpyrrolidin-3-yl)ethanone (PubChem CID 116572602) 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-(4-methylpyrrolidin-3-yl)ethanone.

Molecular Properties

Compound Name2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(4-methylpyrrolidin-3-yl)ethanone
PubChem CID116572602
Molecular FormulaC12H18BrN3O
Molecular Weight300.20 g/mol
Exact Mass299.06
IUPAC Name2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(4-methylpyrrolidin-3-yl)ethanone
SMILESCc1nn(C)c(CC(=O)C2CNCC2C)c1Br
InChIInChI=1S/C12H18BrN3O/c1-7-5-14-6-9(7)11(17)4-10-12(13)8(2)15-16(10)3/h7,9,14H,4-6H2,1-3H3
InChIKeyOGDPQLAZRVPBCN-UHFFFAOYSA-N
XLogP1.46
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 ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-methyloxolan-2-yl)ethanone
CID 114982057
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-pyrrolidin-3-ylpropan-2-one
CID 116583481
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-methyl-1,4-dithian-2-yl)ethanone
CID 113299251
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-[4-(trifluoromethyl)cyclohexyl]ethanone
CID 105110799
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(5-methyloxolan-3-yl)ethanone
CID 114982061
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(1,1-dioxothiolan-3-yl)ethanone
CID 113289661
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-piperidin-4-yloxybutan-2-one
CID 116572314
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(2-methylcyclopentyl)ethanone
CID 107187121
2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]cyclopentane-1-carboxylic acid
CID 81008879
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3,3-dimethylpentan-2-one
CID 114982267
1-(4-bromo-1,3-dimethylpyrazol-5-yl)hexan-2-one
CID 79404360
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-methylpyrrolidin-3-yl)ethanone
CID 116570045

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(4-methylpyrrolidin-3-yl)ethanone?
The IUPAC name of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(4-methylpyrrolidin-3-yl)ethanone (CID 116572602) is 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(4-methylpyrrolidin-3-yl)ethanone.
What is the SMILES notation for 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(4-methylpyrrolidin-3-yl)ethanone?
The canonical SMILES for 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(4-methylpyrrolidin-3-yl)ethanone is Cc1nn(C)c(CC(=O)C2CNCC2C)c1Br.
What is the InChIKey of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(4-methylpyrrolidin-3-yl)ethanone?
The InChIKey is OGDPQLAZRVPBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O/c1-7-5-14-6-9(7)11(17)4-10-12(13)8(2)15-16(10)3/h7,9,14H,4-6H2,1-3H3.
What are the key properties of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(4-methylpyrrolidin-3-yl)ethanone?
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(4-methylpyrrolidin-3-yl)ethanone has a molecular weight of 300.20 g/mol, XLogP of 1.46, 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-(4-methylpyrrolidin-3-yl)ethanone is sourced from PubChem (CID 116572602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).