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

C12H18BrN3O — CID 35523007

IUPAC(2R)-2-(4-bromopyrazol-1-yl)-1-[(2S)-2-methylpiperidin-1-yl]propan-1-one
SMILESC[C@H](C(=O)N1CCCC[C@@H]1C)n1cc(Br)cn1
InChIInChI=1S/C12H18BrN3O/c1-9-5-3-4-6-15(9)12(17)10(2)16-8-11(13)7-14-16/h7-10H,3-6H2,1-2H3/t9-,10+/m0/s1
InChIKeyGXNCZJPTVQVHAM-VHSXEESVSA-N
MW300.20 g/mol
LogP2.61
Rot. Bonds2

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

(2R)-2-(4-bromopyrazol-1-yl)-1-[(2S)-2-methylpiperidin-1-yl]propan-1-one (PubChem CID 35523007) has the molecular formula C12H18BrN3O and a molecular weight of 300.20 g/mol. Its IUPAC name is (2R)-2-(4-bromopyrazol-1-yl)-1-[(2S)-2-methylpiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-(4-bromopyrazol-1-yl)-1-[(2S)-2-methylpiperidin-1-yl]propan-1-one
PubChem CID35523007
Molecular FormulaC12H18BrN3O
Molecular Weight300.20 g/mol
Exact Mass299.06
IUPAC Name(2R)-2-(4-bromopyrazol-1-yl)-1-[(2S)-2-methylpiperidin-1-yl]propan-1-one
SMILESC[C@H](C(=O)N1CCCC[C@@H]1C)n1cc(Br)cn1
InChIInChI=1S/C12H18BrN3O/c1-9-5-3-4-6-15(9)12(17)10(2)16-8-11(13)7-14-16/h7-10H,3-6H2,1-2H3/t9-,10+/m0/s1
InChIKeyGXNCZJPTVQVHAM-VHSXEESVSA-N
XLogP2.61
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 ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(4-bromopyrazol-1-yl)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 35523203
1-(aziridin-1-yl)-2-(4-bromopyrazol-1-yl)propan-1-one
CID 130734809
(2S)-2-(4-bromopyrazol-1-yl)-N-propan-2-ylpropanamide
CID 35522913
(2S)-2-(4-bromopyrazol-1-yl)propanehydrazide
CID 7026116
2-hydroxy-1-(2-methylpiperidin-1-yl)propan-1-one
CID 86060636
(2R)-1-[(2S)-2-methylpiperidin-1-yl]-2-[4-(phenoxymethyl)triazol-1-yl]propan-1-one
CID 124938551
1-(2-methylpiperidin-1-yl)-2-piperazin-1-ylpropan-1-one
CID 43130572
2-(4-bromopyrazol-1-yl)-N-carbamoylpropanamide
CID 61029814
[5-[(4-bromopyrazol-1-yl)methyl]furan-2-yl]-(2-methylpiperidin-1-yl)methanone
CID 56725942
(2S)-2,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one
CID 142133713
2,2-dichloro-1-(2-methylpiperidin-1-yl)ethanone
CID 3528857
2-methyl-3-(methylamino)-1-(2-methylazepan-1-yl)propan-1-one;hydrochloride
CID 119785159

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-bromopyrazol-1-yl)-1-[(2S)-2-methylpiperidin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-(4-bromopyrazol-1-yl)-1-[(2S)-2-methylpiperidin-1-yl]propan-1-one (CID 35523007) is (2R)-2-(4-bromopyrazol-1-yl)-1-[(2S)-2-methylpiperidin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-(4-bromopyrazol-1-yl)-1-[(2S)-2-methylpiperidin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-(4-bromopyrazol-1-yl)-1-[(2S)-2-methylpiperidin-1-yl]propan-1-one is C[C@H](C(=O)N1CCCC[C@@H]1C)n1cc(Br)cn1.
What is the InChIKey of (2R)-2-(4-bromopyrazol-1-yl)-1-[(2S)-2-methylpiperidin-1-yl]propan-1-one?
The InChIKey is GXNCZJPTVQVHAM-VHSXEESVSA-N. The full InChI is InChI=1S/C12H18BrN3O/c1-9-5-3-4-6-15(9)12(17)10(2)16-8-11(13)7-14-16/h7-10H,3-6H2,1-2H3/t9-,10+/m0/s1.
What are the key properties of (2R)-2-(4-bromopyrazol-1-yl)-1-[(2S)-2-methylpiperidin-1-yl]propan-1-one?
(2R)-2-(4-bromopyrazol-1-yl)-1-[(2S)-2-methylpiperidin-1-yl]propan-1-one has a molecular weight of 300.20 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-bromopyrazol-1-yl)-1-[(2S)-2-methylpiperidin-1-yl]propan-1-one is sourced from PubChem (CID 35523007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).