3-[4-(2-aminoethyl)-3-methyl-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid

C13H21N3O2 — CID 82592776

IUPAC3-[4-(2-aminoethyl)-3-methyl-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid
SMILESCc1nn(CCC(=O)O)c2c1C(CCN)CCC2
InChIInChI=1S/C13H21N3O2/c1-9-13-10(5-7-14)3-2-4-11(13)16(15-9)8-6-12(17)18/h10H,2-8,14H2,1H3,(H,17,18)
InChIKeyMZTDKUZFMFSWQU-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.43
Rot. Bonds5

About 3-[4-(2-aminoethyl)-3-methyl-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid

3-[4-(2-aminoethyl)-3-methyl-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid (PubChem CID 82592776) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-[4-(2-aminoethyl)-3-methyl-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(2-aminoethyl)-3-methyl-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid
PubChem CID82592776
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name3-[4-(2-aminoethyl)-3-methyl-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid
SMILESCc1nn(CCC(=O)O)c2c1C(CCN)CCC2
InChIInChI=1S/C13H21N3O2/c1-9-13-10(5-7-14)3-2-4-11(13)16(15-9)8-6-12(17)18/h10H,2-8,14H2,1H3,(H,17,18)
InChIKeyMZTDKUZFMFSWQU-UHFFFAOYSA-N
XLogP1.43
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-aminoethyl)-3-methyl-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-(2-aminoethyl)-3-methyl-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid (CID 82592776) is 3-[4-(2-aminoethyl)-3-methyl-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(2-aminoethyl)-3-methyl-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(2-aminoethyl)-3-methyl-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid is Cc1nn(CCC(=O)O)c2c1C(CCN)CCC2.
What is the InChIKey of 3-[4-(2-aminoethyl)-3-methyl-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid?
The InChIKey is MZTDKUZFMFSWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-9-13-10(5-7-14)3-2-4-11(13)16(15-9)8-6-12(17)18/h10H,2-8,14H2,1H3,(H,17,18).
What are the key properties of 3-[4-(2-aminoethyl)-3-methyl-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid?
3-[4-(2-aminoethyl)-3-methyl-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid has a molecular weight of 251.33 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-aminoethyl)-3-methyl-4,5,6,7-tetrahydroindazol-1-yl]propanoic acid is sourced from PubChem (CID 82592776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).