[3-[1-(4-bromophenyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

C22H18BrN5O2 — CID 20931744

IUPAC[3-[1-(4-bromophenyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCc1nn(-c2ccc(Br)cc2)cc1-c1noc(C(=O)N2CCc3ccccc3C2)n1
InChIInChI=1S/C22H18BrN5O2/c1-14-19(13-28(25-14)18-8-6-17(23)7-9-18)20-24-21(30-26-20)22(29)27-11-10-15-4-2-3-5-16(15)12-27/h2-9,13H,10-12H2,1H3
InChIKeyYXUQHBFNGMDLTG-UHFFFAOYSA-N
MW464.32 g/mol
LogP4.19
Rot. Bonds3

About [3-[1-(4-bromophenyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

[3-[1-(4-bromophenyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 20931744) has the molecular formula C22H18BrN5O2 and a molecular weight of 464.32 g/mol. Its IUPAC name is [3-[1-(4-bromophenyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[3-[1-(4-bromophenyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID20931744
Molecular FormulaC22H18BrN5O2
Molecular Weight464.32 g/mol
Exact Mass463.06
IUPAC Name[3-[1-(4-bromophenyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCc1nn(-c2ccc(Br)cc2)cc1-c1noc(C(=O)N2CCc3ccccc3C2)n1
InChIInChI=1S/C22H18BrN5O2/c1-14-19(13-28(25-14)18-8-6-17(23)7-9-18)20-24-21(30-26-20)22(29)27-11-10-15-4-2-3-5-16(15)12-27/h2-9,13H,10-12H2,1H3
InChIKeyYXUQHBFNGMDLTG-UHFFFAOYSA-N
XLogP4.19
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.32
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1,2,4-oxadiazole-5-carboxamide
CID 20931848
3-[1-(4-bromophenyl)-3-methylpyrazol-4-yl]-N-(3-methylbutyl)-1,2,4-oxadiazole-5-carboxamide
CID 20931746
3,4-dihydro-1H-isoquinolin-2-yl-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methanone
CID 175729357
N-cyclopentyl-3-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazole-5-carboxamide
CID 20931773
3,4-dihydro-1H-isoquinolin-2-yl-(2,4,6-trimethylpyrimidin-5-yl)methanone
CID 110852429
3-[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-N-(2-methoxyethyl)-1,2,4-oxadiazole-5-carboxamide
CID 20931834
3,4-dihydro-1H-isoquinolin-2-yl-(4,5-dimethyl-1,2-oxazol-3-yl)methanone
CID 110852365
3,4-dihydro-1H-isoquinolin-2-yl-[4-(5-methylpyrazol-1-yl)phenyl]methanone
CID 29196139
3,4-dihydro-1H-isoquinolin-2-yl-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methanone
CID 110393015
3,4-dihydro-1H-isoquinolin-2-yl-(7-methyl-1-benzofuran-2-yl)methanone
CID 49014027
[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 1118272
3-[1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-N-[(5-methylfuran-2-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 20931843

Frequently Asked Questions

What is the IUPAC name of [3-[1-(4-bromophenyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [3-[1-(4-bromophenyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 20931744) is [3-[1-(4-bromophenyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [3-[1-(4-bromophenyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [3-[1-(4-bromophenyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is Cc1nn(-c2ccc(Br)cc2)cc1-c1noc(C(=O)N2CCc3ccccc3C2)n1.
What is the InChIKey of [3-[1-(4-bromophenyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is YXUQHBFNGMDLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN5O2/c1-14-19(13-28(25-14)18-8-6-17(23)7-9-18)20-24-21(30-26-20)22(29)27-11-10-15-4-2-3-5-16(15)12-27/h2-9,13H,10-12H2,1H3.
What are the key properties of [3-[1-(4-bromophenyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[3-[1-(4-bromophenyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 464.32 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-(4-bromophenyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 20931744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).