2-(3-bromo-1-methyl-4,5,6,7-tetrahydroindazol-4-yl)acetic acid

C10H13BrN2O2 — CID 83913762

IUPAC2-(3-bromo-1-methyl-4,5,6,7-tetrahydroindazol-4-yl)acetic acid
SMILESCn1nc(Br)c2c1CCCC2CC(=O)O
InChIInChI=1S/C10H13BrN2O2/c1-13-7-4-2-3-6(5-8(14)15)9(7)10(11)12-13/h6H,2-5H2,1H3,(H,14,15)
InChIKeyQSWLONFGBDXXQN-UHFFFAOYSA-N
MW273.13 g/mol
LogP2.08
Rot. Bonds2

About 2-(3-bromo-1-methyl-4,5,6,7-tetrahydroindazol-4-yl)acetic acid

2-(3-bromo-1-methyl-4,5,6,7-tetrahydroindazol-4-yl)acetic acid (PubChem CID 83913762) has the molecular formula C10H13BrN2O2 and a molecular weight of 273.13 g/mol. Its IUPAC name is 2-(3-bromo-1-methyl-4,5,6,7-tetrahydroindazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-(3-bromo-1-methyl-4,5,6,7-tetrahydroindazol-4-yl)acetic acid
PubChem CID83913762
Molecular FormulaC10H13BrN2O2
Molecular Weight273.13 g/mol
Exact Mass272.02
IUPAC Name2-(3-bromo-1-methyl-4,5,6,7-tetrahydroindazol-4-yl)acetic acid
SMILESCn1nc(Br)c2c1CCCC2CC(=O)O
InChIInChI=1S/C10H13BrN2O2/c1-13-7-4-2-3-6(5-8(14)15)9(7)10(11)12-13/h6H,2-5H2,1H3,(H,14,15)
InChIKeyQSWLONFGBDXXQN-UHFFFAOYSA-N
XLogP2.08
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2H-Indazole-3-acetic acid, 4,5,6,7-tetrahydro-2-methyl-
CID 210809
2-[1-Propan-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid
CID 82591272
2-[1-(Carboxymethyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid
CID 82591327
2-[1-[2-(Dimethylamino)ethyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid
CID 82591342
3-[4-(Carboxymethyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid
CID 82591364
2-[1-Cyclohexyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid
CID 82591389
2-[1-Tert-butyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid
CID 82591506
2-[1-[3-(Dimethylamino)propyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid
CID 133650101
2-fluoro-2-(2-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)acetic acid
CID 165493430
2-(1-Ethyl-4,5,6,7-tetrahydroindazol-4-yl)acetic acid
CID 67587857
3-Cyclopropyl-1-methyl-4,5,6,7-tetrahydroindazole-5-carboxylic acid
CID 84685730
Ethyl 3-bromo-1-(oxan-4-yl)-4,5,6,7-tetrahydroindazole-5-carboxylate
CID 132169705

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-1-methyl-4,5,6,7-tetrahydroindazol-4-yl)acetic acid?
The IUPAC name of 2-(3-bromo-1-methyl-4,5,6,7-tetrahydroindazol-4-yl)acetic acid (CID 83913762) is 2-(3-bromo-1-methyl-4,5,6,7-tetrahydroindazol-4-yl)acetic acid.
What is the SMILES notation for 2-(3-bromo-1-methyl-4,5,6,7-tetrahydroindazol-4-yl)acetic acid?
The canonical SMILES for 2-(3-bromo-1-methyl-4,5,6,7-tetrahydroindazol-4-yl)acetic acid is Cn1nc(Br)c2c1CCCC2CC(=O)O.
What is the InChIKey of 2-(3-bromo-1-methyl-4,5,6,7-tetrahydroindazol-4-yl)acetic acid?
The InChIKey is QSWLONFGBDXXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O2/c1-13-7-4-2-3-6(5-8(14)15)9(7)10(11)12-13/h6H,2-5H2,1H3,(H,14,15).
What are the key properties of 2-(3-bromo-1-methyl-4,5,6,7-tetrahydroindazol-4-yl)acetic acid?
2-(3-bromo-1-methyl-4,5,6,7-tetrahydroindazol-4-yl)acetic acid has a molecular weight of 273.13 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-1-methyl-4,5,6,7-tetrahydroindazol-4-yl)acetic acid is sourced from PubChem (CID 83913762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).