(2S)-2-(4-bromopyrazol-1-yl)-1-(4-methylpiperidin-1-yl)propan-1-one

C12H18BrN3O — CID 35523203

IUPAC(2S)-2-(4-bromopyrazol-1-yl)-1-(4-methylpiperidin-1-yl)propan-1-one
SMILESCC1CCN(C(=O)[C@H](C)n2cc(Br)cn2)CC1
InChIInChI=1S/C12H18BrN3O/c1-9-3-5-15(6-4-9)12(17)10(2)16-8-11(13)7-14-16/h7-10H,3-6H2,1-2H3/t10-/m0/s1
InChIKeyATJLTDDCTJZSAX-JTQLQIEISA-N
MW300.20 g/mol
LogP2.47
Rot. Bonds2

About (2S)-2-(4-bromopyrazol-1-yl)-1-(4-methylpiperidin-1-yl)propan-1-one

(2S)-2-(4-bromopyrazol-1-yl)-1-(4-methylpiperidin-1-yl)propan-1-one (PubChem CID 35523203) has the molecular formula C12H18BrN3O and a molecular weight of 300.20 g/mol. Its IUPAC name is (2S)-2-(4-bromopyrazol-1-yl)-1-(4-methylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-(4-bromopyrazol-1-yl)-1-(4-methylpiperidin-1-yl)propan-1-one
PubChem CID35523203
Molecular FormulaC12H18BrN3O
Molecular Weight300.20 g/mol
Exact Mass299.06
IUPAC Name(2S)-2-(4-bromopyrazol-1-yl)-1-(4-methylpiperidin-1-yl)propan-1-one
SMILESCC1CCN(C(=O)[C@H](C)n2cc(Br)cn2)CC1
InChIInChI=1S/C12H18BrN3O/c1-9-3-5-15(6-4-9)12(17)10(2)16-8-11(13)7-14-16/h7-10H,3-6H2,1-2H3/t10-/m0/s1
InChIKeyATJLTDDCTJZSAX-JTQLQIEISA-N
XLogP2.47
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 ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(aziridin-1-yl)-2-(4-bromopyrazol-1-yl)propan-1-one
CID 130734809
(2R)-2-(4-bromopyrazol-1-yl)-1-[(2S)-2-methylpiperidin-1-yl]propan-1-one
CID 35523007
2-(4-bromopyrazol-1-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one
CID 19536526
1-[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19622428
2-(4-hydroxypyrazol-1-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 155928497
(2S)-2-(4-bromopyrazol-1-yl)propanehydrazide
CID 7026116
(2S)-2-(4-bromopyrazol-1-yl)-N-propan-2-ylpropanamide
CID 35522913
2-(4-aminopyrazol-1-yl)-1-piperidin-1-ylpropan-1-one
CID 43116728
ethyl 4-[2-[4-[2-(4-bromopyrazol-1-yl)propanoylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19537754
(2S)-1-[(3R)-3-methylpiperidin-1-yl]-2-(4-phenylpyrazol-1-yl)propan-1-one
CID 100830764
1-[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-pyrazol-1-ylpropan-1-one
CID 122336193
2-(4-bromopyrazol-1-yl)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 19331736

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-bromopyrazol-1-yl)-1-(4-methylpiperidin-1-yl)propan-1-one?
The IUPAC name of (2S)-2-(4-bromopyrazol-1-yl)-1-(4-methylpiperidin-1-yl)propan-1-one (CID 35523203) is (2S)-2-(4-bromopyrazol-1-yl)-1-(4-methylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for (2S)-2-(4-bromopyrazol-1-yl)-1-(4-methylpiperidin-1-yl)propan-1-one?
The canonical SMILES for (2S)-2-(4-bromopyrazol-1-yl)-1-(4-methylpiperidin-1-yl)propan-1-one is CC1CCN(C(=O)[C@H](C)n2cc(Br)cn2)CC1.
What is the InChIKey of (2S)-2-(4-bromopyrazol-1-yl)-1-(4-methylpiperidin-1-yl)propan-1-one?
The InChIKey is ATJLTDDCTJZSAX-JTQLQIEISA-N. The full InChI is InChI=1S/C12H18BrN3O/c1-9-3-5-15(6-4-9)12(17)10(2)16-8-11(13)7-14-16/h7-10H,3-6H2,1-2H3/t10-/m0/s1.
What are the key properties of (2S)-2-(4-bromopyrazol-1-yl)-1-(4-methylpiperidin-1-yl)propan-1-one?
(2S)-2-(4-bromopyrazol-1-yl)-1-(4-methylpiperidin-1-yl)propan-1-one has a molecular weight of 300.20 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-bromopyrazol-1-yl)-1-(4-methylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 35523203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).