3-tert-butyl-1-(2-phenylethyl)pyrazole-5-carboxylic acid

C16H20N2O2 — CID 82306381

IUPAC3-tert-butyl-1-(2-phenylethyl)pyrazole-5-carboxylic acid
SMILESCC(C)(C)c1cc(C(=O)O)n(CCc2ccccc2)n1
InChIInChI=1S/C16H20N2O2/c1-16(2,3)14-11-13(15(19)20)18(17-14)10-9-12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3,(H,19,20)
InChIKeyJYBUFOWPDMBMLQ-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.12
Rot. Bonds4

About 3-tert-butyl-1-(2-phenylethyl)pyrazole-5-carboxylic acid

3-tert-butyl-1-(2-phenylethyl)pyrazole-5-carboxylic acid (PubChem CID 82306381) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 3-tert-butyl-1-(2-phenylethyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-1-(2-phenylethyl)pyrazole-5-carboxylic acid
PubChem CID82306381
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name3-tert-butyl-1-(2-phenylethyl)pyrazole-5-carboxylic acid
SMILESCC(C)(C)c1cc(C(=O)O)n(CCc2ccccc2)n1
InChIInChI=1S/C16H20N2O2/c1-16(2,3)14-11-13(15(19)20)18(17-14)10-9-12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3,(H,19,20)
InChIKeyJYBUFOWPDMBMLQ-UHFFFAOYSA-N
XLogP3.12
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(2-phenylethyl)pyrazole-5-carboxylic acid?
The IUPAC name of 3-tert-butyl-1-(2-phenylethyl)pyrazole-5-carboxylic acid (CID 82306381) is 3-tert-butyl-1-(2-phenylethyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-1-(2-phenylethyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 3-tert-butyl-1-(2-phenylethyl)pyrazole-5-carboxylic acid is CC(C)(C)c1cc(C(=O)O)n(CCc2ccccc2)n1.
What is the InChIKey of 3-tert-butyl-1-(2-phenylethyl)pyrazole-5-carboxylic acid?
The InChIKey is JYBUFOWPDMBMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-16(2,3)14-11-13(15(19)20)18(17-14)10-9-12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3,(H,19,20).
What are the key properties of 3-tert-butyl-1-(2-phenylethyl)pyrazole-5-carboxylic acid?
3-tert-butyl-1-(2-phenylethyl)pyrazole-5-carboxylic acid has a molecular weight of 272.35 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(2-phenylethyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 82306381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).