1-benzyl-5-bromo-3-[(3-methylphenyl)methyl]indazole

C22H19BrN2 — CID 118960046

IUPAC1-benzyl-5-bromo-3-[(3-methylphenyl)methyl]indazole
SMILESCc1cccc(Cc2nn(Cc3ccccc3)c3ccc(Br)cc23)c1
InChIInChI=1S/C22H19BrN2/c1-16-6-5-9-18(12-16)13-21-20-14-19(23)10-11-22(20)25(24-21)15-17-7-3-2-4-8-17/h2-12,14H,13,15H2,1H3
InChIKeyQOIWZNBTASYWJD-UHFFFAOYSA-N
MW391.31 g/mol
LogP5.75
Rot. Bonds4

About 1-benzyl-5-bromo-3-[(3-methylphenyl)methyl]indazole

1-benzyl-5-bromo-3-[(3-methylphenyl)methyl]indazole (PubChem CID 118960046) has the molecular formula C22H19BrN2 and a molecular weight of 391.31 g/mol. Its IUPAC name is 1-benzyl-5-bromo-3-[(3-methylphenyl)methyl]indazole.

Molecular Properties

Compound Name1-benzyl-5-bromo-3-[(3-methylphenyl)methyl]indazole
PubChem CID118960046
Molecular FormulaC22H19BrN2
Molecular Weight391.31 g/mol
Exact Mass390.07
IUPAC Name1-benzyl-5-bromo-3-[(3-methylphenyl)methyl]indazole
SMILESCc1cccc(Cc2nn(Cc3ccccc3)c3ccc(Br)cc23)c1
InChIInChI=1S/C22H19BrN2/c1-16-6-5-9-18(12-16)13-21-20-14-19(23)10-11-22(20)25(24-21)15-17-7-3-2-4-8-17/h2-12,14H,13,15H2,1H3
InChIKeyQOIWZNBTASYWJD-UHFFFAOYSA-N
XLogP5.75
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.31
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Benzyl-3-phenyl-7-(trifluoromethyl)-2H-indazole
CID 25137977
(4-Bromophenyl)-(1-methyl-3,5-diphenylpyrazol-4-yl)diazene
CID 168268869
(4-Bromophenyl)-(1-ethyl-3,5-diphenylpyrazol-4-yl)diazene
CID 168280476
4-(3-Bromophenyl)-2-(4-bromophenyl)-7-methylpyrazolo[3,4-d]pyridazine
CID 1214668
(5-Bromo-indol-1-yl)-propyl-pyridin-4-yl-amine
CID 10711464
1H-Indazole, 1-(3-(dimethylamino)propyl)-5-methyl-3-phenyl-, hydrochloride
CID 3044688
3-Bromo-1-methyl-1H-indazole
CID 22419368
1-(3-(Dimethylamino)propyl)-5-methyl-3-phenyl-1H-indazole
CID 194036
5-bromo-2,3-dimethyl-2H-indazole
CID 11499567
5-Bromo-2-methyl-2H-indazole
CID 11514007
1-benzyl-3-bromo-1H-indazole
CID 12808210
5-Bromo-1-methyl-1H-indazole
CID 22558725

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-bromo-3-[(3-methylphenyl)methyl]indazole?
The IUPAC name of 1-benzyl-5-bromo-3-[(3-methylphenyl)methyl]indazole (CID 118960046) is 1-benzyl-5-bromo-3-[(3-methylphenyl)methyl]indazole.
What is the SMILES notation for 1-benzyl-5-bromo-3-[(3-methylphenyl)methyl]indazole?
The canonical SMILES for 1-benzyl-5-bromo-3-[(3-methylphenyl)methyl]indazole is Cc1cccc(Cc2nn(Cc3ccccc3)c3ccc(Br)cc23)c1.
What is the InChIKey of 1-benzyl-5-bromo-3-[(3-methylphenyl)methyl]indazole?
The InChIKey is QOIWZNBTASYWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN2/c1-16-6-5-9-18(12-16)13-21-20-14-19(23)10-11-22(20)25(24-21)15-17-7-3-2-4-8-17/h2-12,14H,13,15H2,1H3.
What are the key properties of 1-benzyl-5-bromo-3-[(3-methylphenyl)methyl]indazole?
1-benzyl-5-bromo-3-[(3-methylphenyl)methyl]indazole has a molecular weight of 391.31 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-bromo-3-[(3-methylphenyl)methyl]indazole is sourced from PubChem (CID 118960046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).