1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-pyrrolidin-3-ylpropan-2-one

C12H18BrN3O — CID 116583481

IUPAC1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-pyrrolidin-3-ylpropan-2-one
SMILESCc1nn(C)c(CC(=O)CC2CCNC2)c1Br
InChIInChI=1S/C12H18BrN3O/c1-8-12(13)11(16(2)15-8)6-10(17)5-9-3-4-14-7-9/h9,14H,3-7H2,1-2H3
InChIKeySMCRZYSSLZEUBK-UHFFFAOYSA-N
MW300.20 g/mol
LogP1.60
Rot. Bonds4

About 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-pyrrolidin-3-ylpropan-2-one

1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-pyrrolidin-3-ylpropan-2-one (PubChem CID 116583481) has the molecular formula C12H18BrN3O and a molecular weight of 300.20 g/mol. Its IUPAC name is 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-pyrrolidin-3-ylpropan-2-one.

Molecular Properties

Compound Name1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-pyrrolidin-3-ylpropan-2-one
PubChem CID116583481
Molecular FormulaC12H18BrN3O
Molecular Weight300.20 g/mol
Exact Mass299.06
IUPAC Name1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-pyrrolidin-3-ylpropan-2-one
SMILESCc1nn(C)c(CC(=O)CC2CCNC2)c1Br
InChIInChI=1S/C12H18BrN3O/c1-8-12(13)11(16(2)15-8)6-10(17)5-9-3-4-14-7-9/h9,14H,3-7H2,1-2H3
InChIKeySMCRZYSSLZEUBK-UHFFFAOYSA-N
XLogP1.60
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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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Related Compounds

1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-piperidin-4-yloxybutan-2-one
CID 116572314
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(4-methylpyrrolidin-3-yl)ethanone
CID 116572602
1-(4-bromo-1,3-dimethylpyrazol-5-yl)pent-4-en-2-one
CID 116659405
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
1,3,4-trimethyl-5-(2-pyrrolidin-3-ylethyl)pyrazole
CID 83858637
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(thian-4-yl)propan-2-one
CID 105109537
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-propan-2-yloxypropan-2-one
CID 105110822
1-(2,5-dimethylpyrazol-3-yl)-3-piperidin-3-ylpropan-2-one
CID 116564213
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3,3-dimethylpentan-2-one
CID 114982267
2-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]piperidin-4-yl]acetic acid
CID 79609066
7-amino-1-(4-bromo-1,3-dimethylpyrazol-5-yl)-5,5-dimethylheptan-2-one
CID 116574883

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-pyrrolidin-3-ylpropan-2-one?
The IUPAC name of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-pyrrolidin-3-ylpropan-2-one (CID 116583481) is 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-pyrrolidin-3-ylpropan-2-one.
What is the SMILES notation for 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-pyrrolidin-3-ylpropan-2-one?
The canonical SMILES for 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-pyrrolidin-3-ylpropan-2-one is Cc1nn(C)c(CC(=O)CC2CCNC2)c1Br.
What is the InChIKey of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-pyrrolidin-3-ylpropan-2-one?
The InChIKey is SMCRZYSSLZEUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O/c1-8-12(13)11(16(2)15-8)6-10(17)5-9-3-4-14-7-9/h9,14H,3-7H2,1-2H3.
What are the key properties of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-pyrrolidin-3-ylpropan-2-one?
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-pyrrolidin-3-ylpropan-2-one has a molecular weight of 300.20 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-pyrrolidin-3-ylpropan-2-one is sourced from PubChem (CID 116583481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).