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

C12H18N2O2 — CID 83858849

IUPAC3-methyl-2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)butanoic acid
SMILESCC(C)C(C(=O)O)c1n[nH]c2c1CCCC2
InChIInChI=1S/C12H18N2O2/c1-7(2)10(12(15)16)11-8-5-3-4-6-9(8)13-14-11/h7,10H,3-6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyQSEFIQLEGOKFJW-UHFFFAOYSA-N
MW222.29 g/mol
LogP2.11
Rot. Bonds3

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

3-methyl-2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)butanoic acid (PubChem CID 83858849) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 3-methyl-2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)butanoic acid
PubChem CID83858849
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name3-methyl-2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)butanoic acid
SMILESCC(C)C(C(=O)O)c1n[nH]c2c1CCCC2
InChIInChI=1S/C12H18N2O2/c1-7(2)10(12(15)16)11-8-5-3-4-6-9(8)13-14-11/h7,10H,3-6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyQSEFIQLEGOKFJW-UHFFFAOYSA-N
XLogP2.11
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)butanoic acid?
The IUPAC name of 3-methyl-2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)butanoic acid (CID 83858849) is 3-methyl-2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)butanoic acid.
What is the SMILES notation for 3-methyl-2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)butanoic acid?
The canonical SMILES for 3-methyl-2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)butanoic acid is CC(C)C(C(=O)O)c1n[nH]c2c1CCCC2.
What is the InChIKey of 3-methyl-2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)butanoic acid?
The InChIKey is QSEFIQLEGOKFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-7(2)10(12(15)16)11-8-5-3-4-6-9(8)13-14-11/h7,10H,3-6H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 3-methyl-2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)butanoic acid?
3-methyl-2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)butanoic acid has a molecular weight of 222.29 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)butanoic acid is sourced from PubChem (CID 83858849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).