3-[(2-bromo-6-methylphenyl)methyl]-4,5,6,7-tetrahydro-1H-indazole

C15H17BrN2 — CID 101219134

IUPAC3-[(2-bromo-6-methylphenyl)methyl]-4,5,6,7-tetrahydro-1H-indazole
SMILESCc1cccc(Br)c1Cc1n[nH]c2c1CCCC2
InChIInChI=1S/C15H17BrN2/c1-10-5-4-7-13(16)12(10)9-15-11-6-2-3-8-14(11)17-18-15/h4-5,7H,2-3,6,8-9H2,1H3,(H,17,18)
InChIKeyAXYBWUSOHTXTDU-UHFFFAOYSA-N
MW305.22 g/mol
LogP3.95
Rot. Bonds2

About 3-[(2-bromo-6-methylphenyl)methyl]-4,5,6,7-tetrahydro-1H-indazole

3-[(2-bromo-6-methylphenyl)methyl]-4,5,6,7-tetrahydro-1H-indazole (PubChem CID 101219134) has the molecular formula C15H17BrN2 and a molecular weight of 305.22 g/mol. Its IUPAC name is 3-[(2-bromo-6-methylphenyl)methyl]-4,5,6,7-tetrahydro-1H-indazole.

Molecular Properties

Compound Name3-[(2-bromo-6-methylphenyl)methyl]-4,5,6,7-tetrahydro-1H-indazole
PubChem CID101219134
Molecular FormulaC15H17BrN2
Molecular Weight305.22 g/mol
Exact Mass304.06
IUPAC Name3-[(2-bromo-6-methylphenyl)methyl]-4,5,6,7-tetrahydro-1H-indazole
SMILESCc1cccc(Br)c1Cc1n[nH]c2c1CCCC2
InChIInChI=1S/C15H17BrN2/c1-10-5-4-7-13(16)12(10)9-15-11-6-2-3-8-14(11)17-18-15/h4-5,7H,2-3,6,8-9H2,1H3,(H,17,18)
InChIKeyAXYBWUSOHTXTDU-UHFFFAOYSA-N
XLogP3.95
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.22
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(naphthalen-1-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole
CID 71495985
N-methyl-1-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanamine
CID 3157469
4,5,6,7-tetrahydro-1H-indazol-3-ylmethanamine
CID 3163200
methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)azanium
CID 7236612
3-(2,2-dimethylpropyl)-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole
CID 59453579
(2-bromo-6-methylphenyl)methanethiol
CID 58959751
2-[(2-bromo-6-methylphenyl)methyl]-1H-imidazole
CID 58951728
N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-2,3-dihydro-1H-inden-2-amine
CID 131922629
2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)acetic acid
CID 21258059
1,5-dimethyl-4-[[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]methyl]-2-phenylpyrazol-3-one
CID 77079144
N-[2-[(3-methyl-2-pyridinyl)amino]ethyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
CID 131925742
3-methyl-1,4,5,6-tetrahydrocyclopenta[d]pyrazole
CID 59820661

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-6-methylphenyl)methyl]-4,5,6,7-tetrahydro-1H-indazole?
The IUPAC name of 3-[(2-bromo-6-methylphenyl)methyl]-4,5,6,7-tetrahydro-1H-indazole (CID 101219134) is 3-[(2-bromo-6-methylphenyl)methyl]-4,5,6,7-tetrahydro-1H-indazole.
What is the SMILES notation for 3-[(2-bromo-6-methylphenyl)methyl]-4,5,6,7-tetrahydro-1H-indazole?
The canonical SMILES for 3-[(2-bromo-6-methylphenyl)methyl]-4,5,6,7-tetrahydro-1H-indazole is Cc1cccc(Br)c1Cc1n[nH]c2c1CCCC2.
What is the InChIKey of 3-[(2-bromo-6-methylphenyl)methyl]-4,5,6,7-tetrahydro-1H-indazole?
The InChIKey is AXYBWUSOHTXTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2/c1-10-5-4-7-13(16)12(10)9-15-11-6-2-3-8-14(11)17-18-15/h4-5,7H,2-3,6,8-9H2,1H3,(H,17,18).
What are the key properties of 3-[(2-bromo-6-methylphenyl)methyl]-4,5,6,7-tetrahydro-1H-indazole?
3-[(2-bromo-6-methylphenyl)methyl]-4,5,6,7-tetrahydro-1H-indazole has a molecular weight of 305.22 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-6-methylphenyl)methyl]-4,5,6,7-tetrahydro-1H-indazole is sourced from PubChem (CID 101219134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).