3-tert-butyl-4,5,6,7-tetrahydro-1H-indazole-4-carboxylic acid

C12H18N2O2 — CID 73357531

IUPAC3-tert-butyl-4,5,6,7-tetrahydro-1H-indazole-4-carboxylic acid
SMILESCC(C)(C)c1n[nH]c2c1C(C(=O)O)CCC2
InChIInChI=1S/C12H18N2O2/c1-12(2,3)10-9-7(11(15)16)5-4-6-8(9)13-14-10/h7H,4-6H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyVYABCRABSPTGQG-UHFFFAOYSA-N
MW222.29 g/mol
LogP2.21
Rot. Bonds1

About 3-tert-butyl-4,5,6,7-tetrahydro-1H-indazole-4-carboxylic acid

3-tert-butyl-4,5,6,7-tetrahydro-1H-indazole-4-carboxylic acid (PubChem CID 73357531) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 3-tert-butyl-4,5,6,7-tetrahydro-1H-indazole-4-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-4,5,6,7-tetrahydro-1H-indazole-4-carboxylic acid
PubChem CID73357531
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name3-tert-butyl-4,5,6,7-tetrahydro-1H-indazole-4-carboxylic acid
SMILESCC(C)(C)c1n[nH]c2c1C(C(=O)O)CCC2
InChIInChI=1S/C12H18N2O2/c1-12(2,3)10-9-7(11(15)16)5-4-6-8(9)13-14-10/h7H,4-6H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyVYABCRABSPTGQG-UHFFFAOYSA-N
XLogP2.21
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxylic acid
CID 655114
5-tert-butyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
CID 3240332
3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanoic acid
CID 6483899
5-Ethyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxylic acid
CID 3159641
5-butyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
CID 25163409
5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
CID 25161450
2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)acetic acid
CID 21258059
2-(3,5-diethyl-1H-pyrazol-4-yl)acetic acid
CID 50987854
5-(propan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
CID 57561759
5,5-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
CID 64592199
3-methyl-4,5,6,7-tetrahydro-1H-indazole-5-carboxylic acid
CID 73357524
(5S)-5-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
CID 7099386

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4,5,6,7-tetrahydro-1H-indazole-4-carboxylic acid?
The IUPAC name of 3-tert-butyl-4,5,6,7-tetrahydro-1H-indazole-4-carboxylic acid (CID 73357531) is 3-tert-butyl-4,5,6,7-tetrahydro-1H-indazole-4-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-4,5,6,7-tetrahydro-1H-indazole-4-carboxylic acid?
The canonical SMILES for 3-tert-butyl-4,5,6,7-tetrahydro-1H-indazole-4-carboxylic acid is CC(C)(C)c1n[nH]c2c1C(C(=O)O)CCC2.
What is the InChIKey of 3-tert-butyl-4,5,6,7-tetrahydro-1H-indazole-4-carboxylic acid?
The InChIKey is VYABCRABSPTGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-12(2,3)10-9-7(11(15)16)5-4-6-8(9)13-14-10/h7H,4-6H2,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 3-tert-butyl-4,5,6,7-tetrahydro-1H-indazole-4-carboxylic acid?
3-tert-butyl-4,5,6,7-tetrahydro-1H-indazole-4-carboxylic acid has a molecular weight of 222.29 g/mol, XLogP of 2.21, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4,5,6,7-tetrahydro-1H-indazole-4-carboxylic acid is sourced from PubChem (CID 73357531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).