4-[5-cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]piperidine-1-carboxylic acid

C12H16N4O5S — CID 87193962

IUPAC4-[5-cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]piperidine-1-carboxylic acid
SMILESCS(=O)(=O)OCc1cnn(C2CCN(C(=O)O)CC2)c1C#N
InChIInChI=1S/C12H16N4O5S/c1-22(19,20)21-8-9-7-14-16(11(9)6-13)10-2-4-15(5-3-10)12(17)18/h7,10H,2-5,8H2,1H3,(H,17,18)
InChIKeyMUJQAGLJQVGULJ-UHFFFAOYSA-N
MW328.35 g/mol
LogP0.55
Rot. Bonds4

About 4-[5-cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]piperidine-1-carboxylic acid

4-[5-cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]piperidine-1-carboxylic acid (PubChem CID 87193962) has the molecular formula C12H16N4O5S and a molecular weight of 328.35 g/mol. Its IUPAC name is 4-[5-cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]piperidine-1-carboxylic acid
PubChem CID87193962
Molecular FormulaC12H16N4O5S
Molecular Weight328.35 g/mol
Exact Mass328.08
IUPAC Name4-[5-cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]piperidine-1-carboxylic acid
SMILESCS(=O)(=O)OCc1cnn(C2CCN(C(=O)O)CC2)c1C#N
InChIInChI=1S/C12H16N4O5S/c1-22(19,20)21-8-9-7-14-16(11(9)6-13)10-2-4-15(5-3-10)12(17)18/h7,10H,2-5,8H2,1H3,(H,17,18)
InChIKeyMUJQAGLJQVGULJ-UHFFFAOYSA-N
XLogP0.55
TPSA125.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[5-cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]piperidine-1-carboxylic acid (CID 87193962) is 4-[5-cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[5-cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[5-cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]piperidine-1-carboxylic acid is CS(=O)(=O)OCc1cnn(C2CCN(C(=O)O)CC2)c1C#N.
What is the InChIKey of 4-[5-cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]piperidine-1-carboxylic acid?
The InChIKey is MUJQAGLJQVGULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O5S/c1-22(19,20)21-8-9-7-14-16(11(9)6-13)10-2-4-15(5-3-10)12(17)18/h7,10H,2-5,8H2,1H3,(H,17,18).
What are the key properties of 4-[5-cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]piperidine-1-carboxylic acid?
4-[5-cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]piperidine-1-carboxylic acid has a molecular weight of 328.35 g/mol, XLogP of 0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-cyano-4-(methylsulfonyloxymethyl)pyrazol-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 87193962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).