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

C13H20N2O2 — CID 82591677

IUPAC2-(3-tert-butyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)acetic acid
SMILESCC(C)(C)c1n[nH]c2c1C(CC(=O)O)CCC2
InChIInChI=1S/C13H20N2O2/c1-13(2,3)12-11-8(7-10(16)17)5-4-6-9(11)14-15-12/h8H,4-7H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyJGMNYRFHXNYDSP-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.60
Rot. Bonds2

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

2-(3-tert-butyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)acetic acid (PubChem CID 82591677) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-(3-tert-butyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-(3-tert-butyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)acetic acid
PubChem CID82591677
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name2-(3-tert-butyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)acetic acid
SMILESCC(C)(C)c1n[nH]c2c1C(CC(=O)O)CCC2
InChIInChI=1S/C13H20N2O2/c1-13(2,3)12-11-8(7-10(16)17)5-4-6-9(11)14-15-12/h8H,4-7H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyJGMNYRFHXNYDSP-UHFFFAOYSA-N
XLogP2.60
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoic acid
CID 776058
3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanoic acid
CID 6483899
methyl 3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate
CID 2834781
methyl 6,6-dimethyl-4-oxo-3-propyl-4,5,6,7-tetrahydro-1H-indazole-5-carboxylate
CID 2834783
3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methylpropanoic acid
CID 23005990
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-(3,5-Dimethyl-1H-pyrazol-4-yl)-adamantan-1-yl]-acetic acid
CID 3161842
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

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)acetic acid?
The IUPAC name of 2-(3-tert-butyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)acetic acid (CID 82591677) is 2-(3-tert-butyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)acetic acid.
What is the SMILES notation for 2-(3-tert-butyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)acetic acid?
The canonical SMILES for 2-(3-tert-butyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)acetic acid is CC(C)(C)c1n[nH]c2c1C(CC(=O)O)CCC2.
What is the InChIKey of 2-(3-tert-butyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)acetic acid?
The InChIKey is JGMNYRFHXNYDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-13(2,3)12-11-8(7-10(16)17)5-4-6-9(11)14-15-12/h8H,4-7H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 2-(3-tert-butyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)acetic acid?
2-(3-tert-butyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)acetic acid has a molecular weight of 236.31 g/mol, XLogP of 2.60, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)acetic acid is sourced from PubChem (CID 82591677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).