(6S)-3-iodo-4,5,6,7-tetrahydro-1H-indazole-6-carboxylic acid

C8H9IN2O2 — CID 122458018

IUPAC(6S)-3-iodo-4,5,6,7-tetrahydro-1H-indazole-6-carboxylic acid
SMILESO=C(O)[C@H]1CCc2c(I)n[nH]c2C1
InChIInChI=1S/C8H9IN2O2/c9-7-5-2-1-4(8(12)13)3-6(5)10-11-7/h4H,1-3H2,(H,10,11)(H,12,13)/t4-/m0/s1
InChIKeyYVTXXCRCOGUTGO-BYPYZUCNSA-N
MW292.08 g/mol
LogP1.20
Rot. Bonds1

About (6S)-3-iodo-4,5,6,7-tetrahydro-1H-indazole-6-carboxylic acid

(6S)-3-iodo-4,5,6,7-tetrahydro-1H-indazole-6-carboxylic acid (PubChem CID 122458018) has the molecular formula C8H9IN2O2 and a molecular weight of 292.08 g/mol. Its IUPAC name is (6S)-3-iodo-4,5,6,7-tetrahydro-1H-indazole-6-carboxylic acid.

Molecular Properties

Compound Name(6S)-3-iodo-4,5,6,7-tetrahydro-1H-indazole-6-carboxylic acid
PubChem CID122458018
Molecular FormulaC8H9IN2O2
Molecular Weight292.08 g/mol
Exact Mass291.97
IUPAC Name(6S)-3-iodo-4,5,6,7-tetrahydro-1H-indazole-6-carboxylic acid
SMILESO=C(O)[C@H]1CCc2c(I)n[nH]c2C1
InChIInChI=1S/C8H9IN2O2/c9-7-5-2-1-4(8(12)13)3-6(5)10-11-7/h4H,1-3H2,(H,10,11)(H,12,13)/t4-/m0/s1
InChIKeyYVTXXCRCOGUTGO-BYPYZUCNSA-N
XLogP1.20
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.08
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanoic acid
CID 6483899
4,5,6,7-tetrahydro-1H-indazole-6-carboxylic acid
CID 56807087
3-methyl-4,5,6,7-tetrahydro-1H-indazole-5-carboxylic acid
CID 73357524
2-(4,5,6,7-tetrahydro-1H-indazol-7-yl)acetic acid
CID 82409068
3-methyl-4,5,6,7-tetrahydro-1H-indazole-4-carboxylic acid hydrochloride
CID 177800146
3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-4-carboxylic acid
CID 73357529
3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-6-carboxylic acid
CID 73357535
(6S)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-6-carboxylic acid
CID 96090798
(6R)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-6-carboxylic acid
CID 96090799
(4R)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-4-carboxylic acid
CID 97103045
(4S)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-4-carboxylic acid
CID 97103046
4,4-difluoro-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)butanoic acid
CID 165630780

Frequently Asked Questions

What is the IUPAC name of (6S)-3-iodo-4,5,6,7-tetrahydro-1H-indazole-6-carboxylic acid?
The IUPAC name of (6S)-3-iodo-4,5,6,7-tetrahydro-1H-indazole-6-carboxylic acid (CID 122458018) is (6S)-3-iodo-4,5,6,7-tetrahydro-1H-indazole-6-carboxylic acid.
What is the SMILES notation for (6S)-3-iodo-4,5,6,7-tetrahydro-1H-indazole-6-carboxylic acid?
The canonical SMILES for (6S)-3-iodo-4,5,6,7-tetrahydro-1H-indazole-6-carboxylic acid is O=C(O)[C@H]1CCc2c(I)n[nH]c2C1.
What is the InChIKey of (6S)-3-iodo-4,5,6,7-tetrahydro-1H-indazole-6-carboxylic acid?
The InChIKey is YVTXXCRCOGUTGO-BYPYZUCNSA-N. The full InChI is InChI=1S/C8H9IN2O2/c9-7-5-2-1-4(8(12)13)3-6(5)10-11-7/h4H,1-3H2,(H,10,11)(H,12,13)/t4-/m0/s1.
What are the key properties of (6S)-3-iodo-4,5,6,7-tetrahydro-1H-indazole-6-carboxylic acid?
(6S)-3-iodo-4,5,6,7-tetrahydro-1H-indazole-6-carboxylic acid has a molecular weight of 292.08 g/mol, XLogP of 1.20, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-iodo-4,5,6,7-tetrahydro-1H-indazole-6-carboxylic acid is sourced from PubChem (CID 122458018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).