1-(4-cyano-1,3-dimethylpyrazol-5-yl)piperidine-2-carboxylic acid

C12H16N4O2 — CID 63758170

IUPAC1-(4-cyano-1,3-dimethylpyrazol-5-yl)piperidine-2-carboxylic acid
SMILESCc1nn(C)c(N2CCCCC2C(=O)O)c1C#N
InChIInChI=1S/C12H16N4O2/c1-8-9(7-13)11(15(2)14-8)16-6-4-3-5-10(16)12(17)18/h10H,3-6H2,1-2H3,(H,17,18)
InChIKeyNHXDBCQKCLFKKS-UHFFFAOYSA-N
MW248.29 g/mol
LogP1.04
Rot. Bonds2

About 1-(4-cyano-1,3-dimethylpyrazol-5-yl)piperidine-2-carboxylic acid

1-(4-cyano-1,3-dimethylpyrazol-5-yl)piperidine-2-carboxylic acid (PubChem CID 63758170) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 1-(4-cyano-1,3-dimethylpyrazol-5-yl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-cyano-1,3-dimethylpyrazol-5-yl)piperidine-2-carboxylic acid
PubChem CID63758170
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name1-(4-cyano-1,3-dimethylpyrazol-5-yl)piperidine-2-carboxylic acid
SMILESCc1nn(C)c(N2CCCCC2C(=O)O)c1C#N
InChIInChI=1S/C12H16N4O2/c1-8-9(7-13)11(15(2)14-8)16-6-4-3-5-10(16)12(17)18/h10H,3-6H2,1-2H3,(H,17,18)
InChIKeyNHXDBCQKCLFKKS-UHFFFAOYSA-N
XLogP1.04
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyano-1,3-dimethylpyrazol-5-yl)piperidine-2-carboxylic acid?
The IUPAC name of 1-(4-cyano-1,3-dimethylpyrazol-5-yl)piperidine-2-carboxylic acid (CID 63758170) is 1-(4-cyano-1,3-dimethylpyrazol-5-yl)piperidine-2-carboxylic acid.
What is the SMILES notation for 1-(4-cyano-1,3-dimethylpyrazol-5-yl)piperidine-2-carboxylic acid?
The canonical SMILES for 1-(4-cyano-1,3-dimethylpyrazol-5-yl)piperidine-2-carboxylic acid is Cc1nn(C)c(N2CCCCC2C(=O)O)c1C#N.
What is the InChIKey of 1-(4-cyano-1,3-dimethylpyrazol-5-yl)piperidine-2-carboxylic acid?
The InChIKey is NHXDBCQKCLFKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-8-9(7-13)11(15(2)14-8)16-6-4-3-5-10(16)12(17)18/h10H,3-6H2,1-2H3,(H,17,18).
What are the key properties of 1-(4-cyano-1,3-dimethylpyrazol-5-yl)piperidine-2-carboxylic acid?
1-(4-cyano-1,3-dimethylpyrazol-5-yl)piperidine-2-carboxylic acid has a molecular weight of 248.29 g/mol, XLogP of 1.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyano-1,3-dimethylpyrazol-5-yl)piperidine-2-carboxylic acid is sourced from PubChem (CID 63758170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).