7-[(1,3-dimethylpyrazol-4-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C13H19N3O2 — CID 83094170

IUPAC7-[(1,3-dimethylpyrazol-4-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1nn(C)cc1CN1C2CCC1C(C(=O)O)C2
InChIInChI=1S/C13H19N3O2/c1-8-9(6-15(2)14-8)7-16-10-3-4-12(16)11(5-10)13(17)18/h6,10-12H,3-5,7H2,1-2H3,(H,17,18)
InChIKeyZRVAEPYJMTTZAC-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.17
Rot. Bonds3

About 7-[(1,3-dimethylpyrazol-4-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

7-[(1,3-dimethylpyrazol-4-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 83094170) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 7-[(1,3-dimethylpyrazol-4-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name7-[(1,3-dimethylpyrazol-4-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID83094170
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name7-[(1,3-dimethylpyrazol-4-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1nn(C)cc1CN1C2CCC1C(C(=O)O)C2
InChIInChI=1S/C13H19N3O2/c1-8-9(6-15(2)14-8)7-16-10-3-4-12(16)11(5-10)13(17)18/h6,10-12H,3-5,7H2,1-2H3,(H,17,18)
InChIKeyZRVAEPYJMTTZAC-UHFFFAOYSA-N
XLogP1.17
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[(1,3-dimethylpyrazol-4-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 7-[(1,3-dimethylpyrazol-4-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 83094170) is 7-[(1,3-dimethylpyrazol-4-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 7-[(1,3-dimethylpyrazol-4-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 7-[(1,3-dimethylpyrazol-4-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is Cc1nn(C)cc1CN1C2CCC1C(C(=O)O)C2.
What is the InChIKey of 7-[(1,3-dimethylpyrazol-4-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is ZRVAEPYJMTTZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-8-9(6-15(2)14-8)7-16-10-3-4-12(16)11(5-10)13(17)18/h6,10-12H,3-5,7H2,1-2H3,(H,17,18).
What are the key properties of 7-[(1,3-dimethylpyrazol-4-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
7-[(1,3-dimethylpyrazol-4-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 249.31 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1,3-dimethylpyrazol-4-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 83094170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).