1-tert-butyl-5-piperidin-4-ylpyrazole-4-carboxylic acid

C13H21N3O2 — CID 45106164

IUPAC1-tert-butyl-5-piperidin-4-ylpyrazole-4-carboxylic acid
SMILESCC(C)(C)n1ncc(C(=O)O)c1C1CCNCC1
InChIInChI=1S/C13H21N3O2/c1-13(2,3)16-11(9-4-6-14-7-5-9)10(8-15-16)12(17)18/h8-9,14H,4-7H2,1-3H3,(H,17,18)
InChIKeyQZMJHUSDWIJVNP-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.80
Rot. Bonds2

About 1-tert-butyl-5-piperidin-4-ylpyrazole-4-carboxylic acid

1-tert-butyl-5-piperidin-4-ylpyrazole-4-carboxylic acid (PubChem CID 45106164) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-tert-butyl-5-piperidin-4-ylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-5-piperidin-4-ylpyrazole-4-carboxylic acid
PubChem CID45106164
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name1-tert-butyl-5-piperidin-4-ylpyrazole-4-carboxylic acid
SMILESCC(C)(C)n1ncc(C(=O)O)c1C1CCNCC1
InChIInChI=1S/C13H21N3O2/c1-13(2,3)16-11(9-4-6-14-7-5-9)10(8-15-16)12(17)18/h8-9,14H,4-7H2,1-3H3,(H,17,18)
InChIKeyQZMJHUSDWIJVNP-UHFFFAOYSA-N
XLogP1.80
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-tert-butyl-5-piperidin-4-ylpyrazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-piperidin-4-ylpyrazole-4-carboxylic acid?
The IUPAC name of 1-tert-butyl-5-piperidin-4-ylpyrazole-4-carboxylic acid (CID 45106164) is 1-tert-butyl-5-piperidin-4-ylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-5-piperidin-4-ylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-tert-butyl-5-piperidin-4-ylpyrazole-4-carboxylic acid is CC(C)(C)n1ncc(C(=O)O)c1C1CCNCC1.
What is the InChIKey of 1-tert-butyl-5-piperidin-4-ylpyrazole-4-carboxylic acid?
The InChIKey is QZMJHUSDWIJVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-13(2,3)16-11(9-4-6-14-7-5-9)10(8-15-16)12(17)18/h8-9,14H,4-7H2,1-3H3,(H,17,18).
What are the key properties of 1-tert-butyl-5-piperidin-4-ylpyrazole-4-carboxylic acid?
1-tert-butyl-5-piperidin-4-ylpyrazole-4-carboxylic acid has a molecular weight of 251.33 g/mol, XLogP of 1.80, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-piperidin-4-ylpyrazole-4-carboxylic acid is sourced from PubChem (CID 45106164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).