6-amino-2-[(2,5-dimethylpyrazol-3-yl)methyl]hexanoic acid

C12H21N3O2 — CID 104681535

IUPAC6-amino-2-[(2,5-dimethylpyrazol-3-yl)methyl]hexanoic acid
SMILESCc1cc(CC(CCCCN)C(=O)O)n(C)n1
InChIInChI=1S/C12H21N3O2/c1-9-7-11(15(2)14-9)8-10(12(16)17)5-3-4-6-13/h7,10H,3-6,8,13H2,1-2H3,(H,16,17)
InChIKeyYIKTYOXKTAOJNC-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.10
Rot. Bonds7

About 6-amino-2-[(2,5-dimethylpyrazol-3-yl)methyl]hexanoic acid

6-amino-2-[(2,5-dimethylpyrazol-3-yl)methyl]hexanoic acid (PubChem CID 104681535) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 6-amino-2-[(2,5-dimethylpyrazol-3-yl)methyl]hexanoic acid.

Molecular Properties

Compound Name6-amino-2-[(2,5-dimethylpyrazol-3-yl)methyl]hexanoic acid
PubChem CID104681535
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name6-amino-2-[(2,5-dimethylpyrazol-3-yl)methyl]hexanoic acid
SMILESCc1cc(CC(CCCCN)C(=O)O)n(C)n1
InChIInChI=1S/C12H21N3O2/c1-9-7-11(15(2)14-9)8-10(12(16)17)5-3-4-6-13/h7,10H,3-6,8,13H2,1-2H3,(H,16,17)
InChIKeyYIKTYOXKTAOJNC-UHFFFAOYSA-N
XLogP1.10
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[(2,5-dimethylpyrazol-3-yl)methyl]hexanoic acid?
The IUPAC name of 6-amino-2-[(2,5-dimethylpyrazol-3-yl)methyl]hexanoic acid (CID 104681535) is 6-amino-2-[(2,5-dimethylpyrazol-3-yl)methyl]hexanoic acid.
What is the SMILES notation for 6-amino-2-[(2,5-dimethylpyrazol-3-yl)methyl]hexanoic acid?
The canonical SMILES for 6-amino-2-[(2,5-dimethylpyrazol-3-yl)methyl]hexanoic acid is Cc1cc(CC(CCCCN)C(=O)O)n(C)n1.
What is the InChIKey of 6-amino-2-[(2,5-dimethylpyrazol-3-yl)methyl]hexanoic acid?
The InChIKey is YIKTYOXKTAOJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-9-7-11(15(2)14-9)8-10(12(16)17)5-3-4-6-13/h7,10H,3-6,8,13H2,1-2H3,(H,16,17).
What are the key properties of 6-amino-2-[(2,5-dimethylpyrazol-3-yl)methyl]hexanoic acid?
6-amino-2-[(2,5-dimethylpyrazol-3-yl)methyl]hexanoic acid has a molecular weight of 239.32 g/mol, XLogP of 1.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[(2,5-dimethylpyrazol-3-yl)methyl]hexanoic acid is sourced from PubChem (CID 104681535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).