2-(3-bromo-4,5,6,7-tetrahydro-1H-indazol-4-yl)acetic acid

C9H11BrN2O2 — CID 83913282

IUPAC2-(3-bromo-4,5,6,7-tetrahydro-1H-indazol-4-yl)acetic acid
SMILESO=C(O)CC1CCCc2[nH]nc(Br)c21
InChIInChI=1S/C9H11BrN2O2/c10-9-8-5(4-7(13)14)2-1-3-6(8)11-12-9/h5H,1-4H2,(H,11,12)(H,13,14)
InChIKeyPOHCZTXANDWBEW-UHFFFAOYSA-N
MW259.10 g/mol
LogP2.07
Rot. Bonds2

About 2-(3-bromo-4,5,6,7-tetrahydro-1H-indazol-4-yl)acetic acid

2-(3-bromo-4,5,6,7-tetrahydro-1H-indazol-4-yl)acetic acid (PubChem CID 83913282) has the molecular formula C9H11BrN2O2 and a molecular weight of 259.10 g/mol. Its IUPAC name is 2-(3-bromo-4,5,6,7-tetrahydro-1H-indazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-(3-bromo-4,5,6,7-tetrahydro-1H-indazol-4-yl)acetic acid
PubChem CID83913282
Molecular FormulaC9H11BrN2O2
Molecular Weight259.10 g/mol
Exact Mass258.00
IUPAC Name2-(3-bromo-4,5,6,7-tetrahydro-1H-indazol-4-yl)acetic acid
SMILESO=C(O)CC1CCCc2[nH]nc(Br)c21
InChIInChI=1S/C9H11BrN2O2/c10-9-8-5(4-7(13)14)2-1-3-6(8)11-12-9/h5H,1-4H2,(H,11,12)(H,13,14)
InChIKeyPOHCZTXANDWBEW-UHFFFAOYSA-N
XLogP2.07
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.10
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)acetic acid
CID 21258059
3-methyl-4,5,6,7-tetrahydro-1H-indazole-5-carboxylic acid
CID 73357524
2-(4,5,6,7-tetrahydro-1H-indazol-4-yl)acetic acid
CID 82409116
3-methyl-4,5,6,7-tetrahydro-1H-indazole-4-carboxylic acid hydrochloride
CID 177800146
3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylic acid
CID 71756824
2-[3-(Trifluoromethyl)-1,4,5,5a,6,6a-hexahydrocyclopropa[g]indazol-4-yl]acetic acid
CID 71184893
2-[3-(Difluoromethyl)-1,4,5,5a,6,6a-hexahydrocyclopropa[g]indazol-4-yl]acetic acid
CID 71185413
3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylic acid hydrochloride
CID 71756823
(5S)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylic acid
CID 96581853
(5R)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylic acid
CID 96581854
4-(4,5,6,7-tetrahydro-1H-indazol-3-yl)butanoic acid
CID 21258063
3-Cyclopropyl-4,5,6,7-tetrahydro-1H-indazole-5-carboxylic acid
CID 71222766

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4,5,6,7-tetrahydro-1H-indazol-4-yl)acetic acid?
The IUPAC name of 2-(3-bromo-4,5,6,7-tetrahydro-1H-indazol-4-yl)acetic acid (CID 83913282) is 2-(3-bromo-4,5,6,7-tetrahydro-1H-indazol-4-yl)acetic acid.
What is the SMILES notation for 2-(3-bromo-4,5,6,7-tetrahydro-1H-indazol-4-yl)acetic acid?
The canonical SMILES for 2-(3-bromo-4,5,6,7-tetrahydro-1H-indazol-4-yl)acetic acid is O=C(O)CC1CCCc2[nH]nc(Br)c21.
What is the InChIKey of 2-(3-bromo-4,5,6,7-tetrahydro-1H-indazol-4-yl)acetic acid?
The InChIKey is POHCZTXANDWBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O2/c10-9-8-5(4-7(13)14)2-1-3-6(8)11-12-9/h5H,1-4H2,(H,11,12)(H,13,14).
What are the key properties of 2-(3-bromo-4,5,6,7-tetrahydro-1H-indazol-4-yl)acetic acid?
2-(3-bromo-4,5,6,7-tetrahydro-1H-indazol-4-yl)acetic acid has a molecular weight of 259.10 g/mol, XLogP of 2.07, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4,5,6,7-tetrahydro-1H-indazol-4-yl)acetic acid is sourced from PubChem (CID 83913282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).