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

C14H22BrN3O — CID 19576051

IUPAC3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-1-piperidin-1-ylpropan-1-one
SMILESCc1nn(CC(C)C(=O)N2CCCCC2)c(C)c1Br
InChIInChI=1S/C14H22BrN3O/c1-10(14(19)17-7-5-4-6-8-17)9-18-12(3)13(15)11(2)16-18/h10H,4-9H2,1-3H3
InChIKeyAZMOKTVLGUEJGT-UHFFFAOYSA-N
MW328.25 g/mol
LogP2.91
Rot. Bonds3

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

3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-1-piperidin-1-ylpropan-1-one (PubChem CID 19576051) has the molecular formula C14H22BrN3O and a molecular weight of 328.25 g/mol. Its IUPAC name is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-1-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-1-piperidin-1-ylpropan-1-one
PubChem CID19576051
Molecular FormulaC14H22BrN3O
Molecular Weight328.25 g/mol
Exact Mass327.09
IUPAC Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-1-piperidin-1-ylpropan-1-one
SMILESCc1nn(CC(C)C(=O)N2CCCCC2)c(C)c1Br
InChIInChI=1S/C14H22BrN3O/c1-10(14(19)17-7-5-4-6-8-17)9-18-12(3)13(15)11(2)16-18/h10H,4-9H2,1-3H3
InChIKeyAZMOKTVLGUEJGT-UHFFFAOYSA-N
XLogP2.91
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dibromo-N,1-dimethyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]cyclopropanecarboxamide
CID 4070351
2-[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-cyclohexyl-N-methylacetamide
CID 1101551
2-[4-Bromo-5-methyl-3-(trifluoromethyl)pyrazolyl]-1-piperidylethan-1-one
CID 1242220
3-[4-Bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-propylpiperazin-1-yl)propan-1-one
CID 35524571
1-{[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}-2-methylpiperidine
CID 2861566
Tert-butyl 4-[4-bromo-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 155376216
Tert-butyl 4-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 155376245
Tert-butyl 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3,3-difluoropiperidine-1-carboxylate
CID 166042010
tert-butyl (3S,4R)-4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-fluoropiperidine-1-carboxylate
CID 169035104
tert-butyl (3R,4S)-4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-fluoropiperidine-1-carboxylate
CID 169035114
tert-butyl (3R,4R)-4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-fluoropiperidine-1-carboxylate
CID 169035117
tert-butyl (3S,4S)-4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-fluoropiperidine-1-carboxylate
CID 169035118

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-1-piperidin-1-ylpropan-1-one?
The IUPAC name of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-1-piperidin-1-ylpropan-1-one (CID 19576051) is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-1-piperidin-1-ylpropan-1-one.
What is the SMILES notation for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-1-piperidin-1-ylpropan-1-one?
The canonical SMILES for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-1-piperidin-1-ylpropan-1-one is Cc1nn(CC(C)C(=O)N2CCCCC2)c(C)c1Br.
What is the InChIKey of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-1-piperidin-1-ylpropan-1-one?
The InChIKey is AZMOKTVLGUEJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O/c1-10(14(19)17-7-5-4-6-8-17)9-18-12(3)13(15)11(2)16-18/h10H,4-9H2,1-3H3.
What are the key properties of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-1-piperidin-1-ylpropan-1-one?
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-1-piperidin-1-ylpropan-1-one has a molecular weight of 328.25 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-1-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 19576051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).