2-methyl-3-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)propanoic acid

C12H18N2O2 — CID 84687712

IUPAC2-methyl-3-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)propanoic acid
SMILESCC(Cc1c2c(nn1C)CCCC2)C(=O)O
InChIInChI=1S/C12H18N2O2/c1-8(12(15)16)7-11-9-5-3-4-6-10(9)13-14(11)2/h8H,3-7H2,1-2H3,(H,15,16)
InChIKeyWMLMCHALNWHMPI-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.56
Rot. Bonds3

About 2-methyl-3-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)propanoic acid

2-methyl-3-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)propanoic acid (PubChem CID 84687712) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 2-methyl-3-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)propanoic acid
PubChem CID84687712
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name2-methyl-3-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)propanoic acid
SMILESCC(Cc1c2c(nn1C)CCCC2)C(=O)O
InChIInChI=1S/C12H18N2O2/c1-8(12(15)16)7-11-9-5-3-4-6-10(9)13-14(11)2/h8H,3-7H2,1-2H3,(H,15,16)
InChIKeyWMLMCHALNWHMPI-UHFFFAOYSA-N
XLogP1.56
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)propanoic acid?
The IUPAC name of 2-methyl-3-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)propanoic acid (CID 84687712) is 2-methyl-3-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)propanoic acid.
What is the SMILES notation for 2-methyl-3-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)propanoic acid?
The canonical SMILES for 2-methyl-3-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)propanoic acid is CC(Cc1c2c(nn1C)CCCC2)C(=O)O.
What is the InChIKey of 2-methyl-3-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)propanoic acid?
The InChIKey is WMLMCHALNWHMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-8(12(15)16)7-11-9-5-3-4-6-10(9)13-14(11)2/h8H,3-7H2,1-2H3,(H,15,16).
What are the key properties of 2-methyl-3-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)propanoic acid?
2-methyl-3-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)propanoic acid has a molecular weight of 222.29 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)propanoic acid is sourced from PubChem (CID 84687712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).