(2R,10bR)-3-benzyl-8-bromo-2,5,6,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinoline-2-carbonitrile

C19H18BrN3 — CID 134944027

IUPAC(2R,10bR)-3-benzyl-8-bromo-2,5,6,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinoline-2-carbonitrile
SMILESN#C[C@H]1C[C@@H]2c3ccc(Br)cc3CCN2N1Cc1ccccc1
InChIInChI=1S/C19H18BrN3/c20-16-6-7-18-15(10-16)8-9-22-19(18)11-17(12-21)23(22)13-14-4-2-1-3-5-14/h1-7,10,17,19H,8-9,11,13H2/t17-,19-/m1/s1
InChIKeyNUOVWZVYAXYEPS-IEBWSBKVSA-N
MW368.28 g/mol
LogP4.06
Rot. Bonds2

About (2R,10bR)-3-benzyl-8-bromo-2,5,6,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinoline-2-carbonitrile

(2R,10bR)-3-benzyl-8-bromo-2,5,6,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinoline-2-carbonitrile (PubChem CID 134944027) has the molecular formula C19H18BrN3 and a molecular weight of 368.28 g/mol. Its IUPAC name is (2R,10bR)-3-benzyl-8-bromo-2,5,6,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinoline-2-carbonitrile.

Molecular Properties

Compound Name(2R,10bR)-3-benzyl-8-bromo-2,5,6,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinoline-2-carbonitrile
PubChem CID134944027
Molecular FormulaC19H18BrN3
Molecular Weight368.28 g/mol
Exact Mass367.07
IUPAC Name(2R,10bR)-3-benzyl-8-bromo-2,5,6,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinoline-2-carbonitrile
SMILESN#C[C@H]1C[C@@H]2c3ccc(Br)cc3CCN2N1Cc1ccccc1
InChIInChI=1S/C19H18BrN3/c20-16-6-7-18-15(10-16)8-9-22-19(18)11-17(12-21)23(22)13-14-4-2-1-3-5-14/h1-7,10,17,19H,8-9,11,13H2/t17-,19-/m1/s1
InChIKeyNUOVWZVYAXYEPS-IEBWSBKVSA-N
XLogP4.06
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.28
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2R,10bR)-3-benzyl-8-bromo-2,5,6,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinoline-2-carbonitrile with MolForge

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Related Compounds

3-Bromo-5-methyl-10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5,10-imine
CID 13194161
13-Bromo-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10(15),11,13-hexaene
CID 13194167
(6R,10bR)-6-(2-bromophenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide
CID 13903151
(1S,9S,16S)-4,13-dibromo-20-azapentacyclo[7.6.5.02,7.010,15.016,20]icosa-2(7),3,5,10(15),11,13-hexaene
CID 122197507
(4R,10bS)-2-benzyl-8-bromo-9-fluoro-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindole
CID 146271510
2-benzyl-8-bromo-9-fluoro-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindole
CID 156654019
(E)-1-[(2R,10bR)-3-benzyl-8-bromo-2,5,6,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinolin-2-yl]-N-pyrrolidin-1-ylmethanimine
CID 134944026
(6R,10bR)-6-(2-bromophenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 13903152
6-(4-Bromophenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 9862226
trans-1,2,3,5,6,10b-Hexahydro-6-(4'-bromophenyl)pyrrolo[2,1-a]isoquinoline
CID 10830104
2-[1-[(5-bromo-2-methylphenyl)methyl]-1,3-dihydroisoindol-2-yl]-N,N-diethylethanamine
CID 20628332
(6R,10bR)-6-(4-bromophenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 20638622

Frequently Asked Questions

What is the IUPAC name of (2R,10bR)-3-benzyl-8-bromo-2,5,6,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinoline-2-carbonitrile?
The IUPAC name of (2R,10bR)-3-benzyl-8-bromo-2,5,6,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinoline-2-carbonitrile (CID 134944027) is (2R,10bR)-3-benzyl-8-bromo-2,5,6,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinoline-2-carbonitrile.
What is the SMILES notation for (2R,10bR)-3-benzyl-8-bromo-2,5,6,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinoline-2-carbonitrile?
The canonical SMILES for (2R,10bR)-3-benzyl-8-bromo-2,5,6,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinoline-2-carbonitrile is N#C[C@H]1C[C@@H]2c3ccc(Br)cc3CCN2N1Cc1ccccc1.
What is the InChIKey of (2R,10bR)-3-benzyl-8-bromo-2,5,6,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinoline-2-carbonitrile?
The InChIKey is NUOVWZVYAXYEPS-IEBWSBKVSA-N. The full InChI is InChI=1S/C19H18BrN3/c20-16-6-7-18-15(10-16)8-9-22-19(18)11-17(12-21)23(22)13-14-4-2-1-3-5-14/h1-7,10,17,19H,8-9,11,13H2/t17-,19-/m1/s1.
What are the key properties of (2R,10bR)-3-benzyl-8-bromo-2,5,6,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinoline-2-carbonitrile?
(2R,10bR)-3-benzyl-8-bromo-2,5,6,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinoline-2-carbonitrile has a molecular weight of 368.28 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,10bR)-3-benzyl-8-bromo-2,5,6,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinoline-2-carbonitrile is sourced from PubChem (CID 134944027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).