1-benzyl-2-(bromomethyl)pyrrolidine;(1-benzylpyrrolidin-2-yl)methanol;5-[(1-benzylpyrrolidin-2-yl)methoxy]-3-methyl-1-phenylpyrazole

C46H58BrN5O2 — CID 159925284

IUPAC1-benzyl-2-(bromomethyl)pyrrolidine;(1-benzylpyrrolidin-2-yl)methanol;5-[(1-benzylpyrrolidin-2-yl)methoxy]-3-methyl-1-phenylpyrazole
SMILESBrCC1CCCN1Cc1ccccc1.Cc1cc(OCC2CCCN2Cc2ccccc2)n(-c2ccccc2)n1.OCC1CCCN1Cc1ccccc1
InChIInChI=1S/C22H25N3O.C12H16BrN.C12H17NO/c1-18-15-22(25(23-18)20-11-6-3-7-12-20)26-17-21-13-8-14-24(21)16-19-9-4-2-5-10-19;13-9-12-7-4-8-14(12)10-11-5-2-1-3-6-11;14-10-12-7-4-8-13(12)9-11-5-2-1-3-6-11/h2-7,9-12,15,21H,8,13-14,16-17H2,1H3;1-3,5-6,12H,4,7-10H2;1-3,5-6,12,14H,4,7-10H2
InChIKeyNYXXQJUVQYXPPN-UHFFFAOYSA-N
MW792.91 g/mol
LogP8.91
Rot. Bonds12

About 1-benzyl-2-(bromomethyl)pyrrolidine;(1-benzylpyrrolidin-2-yl)methanol;5-[(1-benzylpyrrolidin-2-yl)methoxy]-3-methyl-1-phenylpyrazole

1-benzyl-2-(bromomethyl)pyrrolidine;(1-benzylpyrrolidin-2-yl)methanol;5-[(1-benzylpyrrolidin-2-yl)methoxy]-3-methyl-1-phenylpyrazole (PubChem CID 159925284) has the molecular formula C46H58BrN5O2 and a molecular weight of 792.91 g/mol. Its IUPAC name is 1-benzyl-2-(bromomethyl)pyrrolidine;(1-benzylpyrrolidin-2-yl)methanol;5-[(1-benzylpyrrolidin-2-yl)methoxy]-3-methyl-1-phenylpyrazole.

Molecular Properties

Compound Name1-benzyl-2-(bromomethyl)pyrrolidine;(1-benzylpyrrolidin-2-yl)methanol;5-[(1-benzylpyrrolidin-2-yl)methoxy]-3-methyl-1-phenylpyrazole
PubChem CID159925284
Molecular FormulaC46H58BrN5O2
Molecular Weight792.91 g/mol
Exact Mass791.38
IUPAC Name1-benzyl-2-(bromomethyl)pyrrolidine;(1-benzylpyrrolidin-2-yl)methanol;5-[(1-benzylpyrrolidin-2-yl)methoxy]-3-methyl-1-phenylpyrazole
SMILESBrCC1CCCN1Cc1ccccc1.Cc1cc(OCC2CCCN2Cc2ccccc2)n(-c2ccccc2)n1.OCC1CCCN1Cc1ccccc1
InChIInChI=1S/C22H25N3O.C12H16BrN.C12H17NO/c1-18-15-22(25(23-18)20-11-6-3-7-12-20)26-17-21-13-8-14-24(21)16-19-9-4-2-5-10-19;13-9-12-7-4-8-14(12)10-11-5-2-1-3-6-11;14-10-12-7-4-8-13(12)9-11-5-2-1-3-6-11/h2-7,9-12,15,21H,8,13-14,16-17H2,1H3;1-3,5-6,12H,4,7-10H2;1-3,5-6,12,14H,4,7-10H2
InChIKeyNYXXQJUVQYXPPN-UHFFFAOYSA-N
XLogP8.91
TPSA57.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.91
LogP ≤ 58.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methanol
CID 110909353
1-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-3,5-dimethylpyrazole
CID 141327365
(2R)-1-benzyl-2-(bromomethyl)piperidine;hydrochloride
CID 67264853
[(2S)-1-[(3-bromophenyl)methyl]pyrrolidin-2-yl]methanol
CID 30979696
2-(1-benzylpyrrolidin-2-yl)ethanol;ethane
CID 142002278
[1-[(4-phenylmethoxyphenyl)methyl]piperidin-2-yl]methanol
CID 23961585
[(2R)-1-[[4-[[3-(2-phenylethyl)phenoxy]methyl]phenyl]methyl]pyrrolidin-2-yl]methanol
CID 155535418
[(2S)-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]methanol
CID 42127568
5-[[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-1-phenyltetrazole
CID 95349117
(1-benzylpyrrolidin-2-yl)methoxy-tert-butyl-dimethylsilane
CID 44631754
[(2S)-1-benzyl-1-methylpyrrolidin-1-ium-2-yl]methanol;[(2S)-1-benzylpyrrolidin-2-yl]methanol;methane
CID 161299085
[(2R)-1-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]methanol
CID 110921363

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-(bromomethyl)pyrrolidine;(1-benzylpyrrolidin-2-yl)methanol;5-[(1-benzylpyrrolidin-2-yl)methoxy]-3-methyl-1-phenylpyrazole?
The IUPAC name of 1-benzyl-2-(bromomethyl)pyrrolidine;(1-benzylpyrrolidin-2-yl)methanol;5-[(1-benzylpyrrolidin-2-yl)methoxy]-3-methyl-1-phenylpyrazole (CID 159925284) is 1-benzyl-2-(bromomethyl)pyrrolidine;(1-benzylpyrrolidin-2-yl)methanol;5-[(1-benzylpyrrolidin-2-yl)methoxy]-3-methyl-1-phenylpyrazole.
What is the SMILES notation for 1-benzyl-2-(bromomethyl)pyrrolidine;(1-benzylpyrrolidin-2-yl)methanol;5-[(1-benzylpyrrolidin-2-yl)methoxy]-3-methyl-1-phenylpyrazole?
The canonical SMILES for 1-benzyl-2-(bromomethyl)pyrrolidine;(1-benzylpyrrolidin-2-yl)methanol;5-[(1-benzylpyrrolidin-2-yl)methoxy]-3-methyl-1-phenylpyrazole is BrCC1CCCN1Cc1ccccc1.Cc1cc(OCC2CCCN2Cc2ccccc2)n(-c2ccccc2)n1.OCC1CCCN1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2-(bromomethyl)pyrrolidine;(1-benzylpyrrolidin-2-yl)methanol;5-[(1-benzylpyrrolidin-2-yl)methoxy]-3-methyl-1-phenylpyrazole?
The InChIKey is NYXXQJUVQYXPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O.C12H16BrN.C12H17NO/c1-18-15-22(25(23-18)20-11-6-3-7-12-20)26-17-21-13-8-14-24(21)16-19-9-4-2-5-10-19;13-9-12-7-4-8-14(12)10-11-5-2-1-3-6-11;14-10-12-7-4-8-13(12)9-11-5-2-1-3-6-11/h2-7,9-12,15,21H,8,13-14,16-17H2,1H3;1-3,5-6,12H,4,7-10H2;1-3,5-6,12,14H,4,7-10H2.
What are the key properties of 1-benzyl-2-(bromomethyl)pyrrolidine;(1-benzylpyrrolidin-2-yl)methanol;5-[(1-benzylpyrrolidin-2-yl)methoxy]-3-methyl-1-phenylpyrazole?
1-benzyl-2-(bromomethyl)pyrrolidine;(1-benzylpyrrolidin-2-yl)methanol;5-[(1-benzylpyrrolidin-2-yl)methoxy]-3-methyl-1-phenylpyrazole has a molecular weight of 792.91 g/mol, XLogP of 8.91, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-(bromomethyl)pyrrolidine;(1-benzylpyrrolidin-2-yl)methanol;5-[(1-benzylpyrrolidin-2-yl)methoxy]-3-methyl-1-phenylpyrazole is sourced from PubChem (CID 159925284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).