4-(5-cyano-4-ethynylpyrazol-1-yl)piperidine-1-carboxylic acid

C12H12N4O2 — CID 87416642

IUPAC4-(5-cyano-4-ethynylpyrazol-1-yl)piperidine-1-carboxylic acid
SMILESC#Cc1cnn(C2CCN(C(=O)O)CC2)c1C#N
InChIInChI=1S/C12H12N4O2/c1-2-9-8-14-16(11(9)7-13)10-3-5-15(6-4-10)12(17)18/h1,8,10H,3-6H2,(H,17,18)
InChIKeyGZURIJZRROAAET-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.05
Rot. Bonds1

About 4-(5-cyano-4-ethynylpyrazol-1-yl)piperidine-1-carboxylic acid

4-(5-cyano-4-ethynylpyrazol-1-yl)piperidine-1-carboxylic acid (PubChem CID 87416642) has the molecular formula C12H12N4O2 and a molecular weight of 244.25 g/mol. Its IUPAC name is 4-(5-cyano-4-ethynylpyrazol-1-yl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(5-cyano-4-ethynylpyrazol-1-yl)piperidine-1-carboxylic acid
PubChem CID87416642
Molecular FormulaC12H12N4O2
Molecular Weight244.25 g/mol
Exact Mass244.10
IUPAC Name4-(5-cyano-4-ethynylpyrazol-1-yl)piperidine-1-carboxylic acid
SMILESC#Cc1cnn(C2CCN(C(=O)O)CC2)c1C#N
InChIInChI=1S/C12H12N4O2/c1-2-9-8-14-16(11(9)7-13)10-3-5-15(6-4-10)12(17)18/h1,8,10H,3-6H2,(H,17,18)
InChIKeyGZURIJZRROAAET-UHFFFAOYSA-N
XLogP1.05
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-cyano-4-ethynylpyrazol-1-yl)piperidine-1-carboxylic acid?
The IUPAC name of 4-(5-cyano-4-ethynylpyrazol-1-yl)piperidine-1-carboxylic acid (CID 87416642) is 4-(5-cyano-4-ethynylpyrazol-1-yl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-(5-cyano-4-ethynylpyrazol-1-yl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-(5-cyano-4-ethynylpyrazol-1-yl)piperidine-1-carboxylic acid is C#Cc1cnn(C2CCN(C(=O)O)CC2)c1C#N.
What is the InChIKey of 4-(5-cyano-4-ethynylpyrazol-1-yl)piperidine-1-carboxylic acid?
The InChIKey is GZURIJZRROAAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2/c1-2-9-8-14-16(11(9)7-13)10-3-5-15(6-4-10)12(17)18/h1,8,10H,3-6H2,(H,17,18).
What are the key properties of 4-(5-cyano-4-ethynylpyrazol-1-yl)piperidine-1-carboxylic acid?
4-(5-cyano-4-ethynylpyrazol-1-yl)piperidine-1-carboxylic acid has a molecular weight of 244.25 g/mol, XLogP of 1.05, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-cyano-4-ethynylpyrazol-1-yl)piperidine-1-carboxylic acid is sourced from PubChem (CID 87416642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).