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

C12H18BrN3O — CID 62129589

IUPAC2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-pyrrolidin-1-ylpropan-1-one
SMILESCc1nn(C(C)C(=O)N2CCCC2)c(C)c1Br
InChIInChI=1S/C12H18BrN3O/c1-8-11(13)9(2)16(14-8)10(3)12(17)15-6-4-5-7-15/h10H,4-7H2,1-3H3
InChIKeyMVPJZZORLMMXBS-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.45
Rot. Bonds2

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

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 62129589) has the molecular formula C12H18BrN3O and a molecular weight of 300.20 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-pyrrolidin-1-ylpropan-1-one
PubChem CID62129589
Molecular FormulaC12H18BrN3O
Molecular Weight300.20 g/mol
Exact Mass299.06
IUPAC Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-pyrrolidin-1-ylpropan-1-one
SMILESCc1nn(C(C)C(=O)N2CCCC2)c(C)c1Br
InChIInChI=1S/C12H18BrN3O/c1-8-11(13)9(2)16(14-8)10(3)12(17)15-6-4-5-7-15/h10H,4-7H2,1-3H3
InChIKeyMVPJZZORLMMXBS-UHFFFAOYSA-N
XLogP2.45
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(azepan-1-yl)-2-(4-bromo-3,5-dimethylpyrazol-1-yl)propan-1-one
CID 62128596
(2R)-2-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoic acid
CID 7017609
2-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoic acid
CID 17024617
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 19536569
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-pyrrolidin-1-ylethanone
CID 39891679
(2S)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 35524476
4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzamide
CID 86948756
(2S)-1-(azepan-1-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
CID 51390470
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 19536331
tert-butyl 4-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]-1,4-diazepane-1-carboxylate
CID 110281035
1-[bis(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-bromo-3,5-dimethylpyrazole
CID 15039839
1-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-oxopyridazine-3-carboxylic acid
CID 114696033

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-pyrrolidin-1-ylpropan-1-one (CID 62129589) is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-pyrrolidin-1-ylpropan-1-one is Cc1nn(C(C)C(=O)N2CCCC2)c(C)c1Br.
What is the InChIKey of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is MVPJZZORLMMXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O/c1-8-11(13)9(2)16(14-8)10(3)12(17)15-6-4-5-7-15/h10H,4-7H2,1-3H3.
What are the key properties of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-pyrrolidin-1-ylpropan-1-one?
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 300.20 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 62129589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).