3-(1-methyl-4,5,6,7-tetrahydroindazol-6-yl)propanoic acid

C11H16N2O2 — CID 82395372

IUPAC3-(1-methyl-4,5,6,7-tetrahydroindazol-6-yl)propanoic acid
SMILESCn1ncc2c1CC(CCC(=O)O)CC2
InChIInChI=1S/C11H16N2O2/c1-13-10-6-8(3-5-11(14)15)2-4-9(10)7-12-13/h7-8H,2-6H2,1H3,(H,14,15)
InChIKeyDMBPUINEKKTEFE-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.39
Rot. Bonds3

About 3-(1-methyl-4,5,6,7-tetrahydroindazol-6-yl)propanoic acid

3-(1-methyl-4,5,6,7-tetrahydroindazol-6-yl)propanoic acid (PubChem CID 82395372) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is 3-(1-methyl-4,5,6,7-tetrahydroindazol-6-yl)propanoic acid.

Molecular Properties

Compound Name3-(1-methyl-4,5,6,7-tetrahydroindazol-6-yl)propanoic acid
PubChem CID82395372
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name3-(1-methyl-4,5,6,7-tetrahydroindazol-6-yl)propanoic acid
SMILESCn1ncc2c1CC(CCC(=O)O)CC2
InChIInChI=1S/C11H16N2O2/c1-13-10-6-8(3-5-11(14)15)2-4-9(10)7-12-13/h7-8H,2-6H2,1H3,(H,14,15)
InChIKeyDMBPUINEKKTEFE-UHFFFAOYSA-N
XLogP1.39
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methyl-4,5,6,7-tetrahydroindazol-6-yl)propanoic acid?
The IUPAC name of 3-(1-methyl-4,5,6,7-tetrahydroindazol-6-yl)propanoic acid (CID 82395372) is 3-(1-methyl-4,5,6,7-tetrahydroindazol-6-yl)propanoic acid.
What is the SMILES notation for 3-(1-methyl-4,5,6,7-tetrahydroindazol-6-yl)propanoic acid?
The canonical SMILES for 3-(1-methyl-4,5,6,7-tetrahydroindazol-6-yl)propanoic acid is Cn1ncc2c1CC(CCC(=O)O)CC2.
What is the InChIKey of 3-(1-methyl-4,5,6,7-tetrahydroindazol-6-yl)propanoic acid?
The InChIKey is DMBPUINEKKTEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-13-10-6-8(3-5-11(14)15)2-4-9(10)7-12-13/h7-8H,2-6H2,1H3,(H,14,15).
What are the key properties of 3-(1-methyl-4,5,6,7-tetrahydroindazol-6-yl)propanoic acid?
3-(1-methyl-4,5,6,7-tetrahydroindazol-6-yl)propanoic acid has a molecular weight of 208.26 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-4,5,6,7-tetrahydroindazol-6-yl)propanoic acid is sourced from PubChem (CID 82395372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).