2-(4-bromophenyl)-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone

C16H18BrN3O — CID 95325536

IUPAC2-(4-bromophenyl)-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
SMILESO=C(Cc1ccc(Br)cc1)N1CCC[C@@H]1Cn1cccn1
InChIInChI=1S/C16H18BrN3O/c17-14-6-4-13(5-7-14)11-16(21)20-10-1-3-15(20)12-19-9-2-8-18-19/h2,4-9,15H,1,3,10-12H2/t15-/m1/s1
InChIKeySFDMCHDKGGBWQD-OAHLLOKOSA-N
MW348.24 g/mol
LogP2.88
Rot. Bonds4

About 2-(4-bromophenyl)-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone

2-(4-bromophenyl)-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone (PubChem CID 95325536) has the molecular formula C16H18BrN3O and a molecular weight of 348.24 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-bromophenyl)-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
PubChem CID95325536
Molecular FormulaC16H18BrN3O
Molecular Weight348.24 g/mol
Exact Mass347.06
IUPAC Name2-(4-bromophenyl)-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
SMILESO=C(Cc1ccc(Br)cc1)N1CCC[C@@H]1Cn1cccn1
InChIInChI=1S/C16H18BrN3O/c17-14-6-4-13(5-7-14)11-16(21)20-10-1-3-15(20)12-19-9-2-8-18-19/h2,4-9,15H,1,3,10-12H2/t15-/m1/s1
InChIKeySFDMCHDKGGBWQD-OAHLLOKOSA-N
XLogP2.88
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,3-dihydro-1H-inden-5-yl)-1-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 95603521
2-(4-bromophenyl)-1-[2-(chloromethyl)pyrrolidin-1-yl]ethanone
CID 55186103
2-methylsulfanyl-1-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 56779161
1-[2-(bromomethyl)piperidin-1-yl]-2-(4-bromophenyl)ethanone
CID 80659749
2-ethylsulfonyl-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 95603863
[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]-[4-(pyrrol-1-ylmethyl)phenyl]methanone
CID 95323660
2-(4-bromophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119650430
3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 95323061
2-[2-oxo-2-[2-(pyrazol-1-ylmethyl)piperidin-1-yl]ethyl]benzamide
CID 167897213
cyclobutyl-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 73440121
1-[(2S)-2-[(4-methylphenyl)methyl]pyrrolidin-1-yl]-2-pyrazol-1-ylethanone
CID 96539682
[4-(pyrazol-1-ylmethyl)phenyl]-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 95347004

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(4-bromophenyl)-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone (CID 95325536) is 2-(4-bromophenyl)-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-bromophenyl)-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(4-bromophenyl)-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone is O=C(Cc1ccc(Br)cc1)N1CCC[C@@H]1Cn1cccn1.
What is the InChIKey of 2-(4-bromophenyl)-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is SFDMCHDKGGBWQD-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H18BrN3O/c17-14-6-4-13(5-7-14)11-16(21)20-10-1-3-15(20)12-19-9-2-8-18-19/h2,4-9,15H,1,3,10-12H2/t15-/m1/s1.
What are the key properties of 2-(4-bromophenyl)-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone?
2-(4-bromophenyl)-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 348.24 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 95325536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).