3-tert-butyl-1-phenylpyrazole-5-carboxylic acid

C14H16N2O2 — CID 611223

IUPAC3-tert-butyl-1-phenylpyrazole-5-carboxylic acid
SMILESCC(C)(C)c1cc(C(=O)O)n(-c2ccccc2)n1
InChIInChI=1S/C14H16N2O2/c1-14(2,3)12-9-11(13(17)18)16(15-12)10-7-5-4-6-8-10/h4-9H,1-3H3,(H,17,18)
InChIKeyJYAMNOJMPNSKGL-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.87
Rot. Bonds2

About 3-tert-butyl-1-phenylpyrazole-5-carboxylic acid

3-tert-butyl-1-phenylpyrazole-5-carboxylic acid (PubChem CID 611223) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 3-tert-butyl-1-phenylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-1-phenylpyrazole-5-carboxylic acid
PubChem CID611223
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name3-tert-butyl-1-phenylpyrazole-5-carboxylic acid
SMILESCC(C)(C)c1cc(C(=O)O)n(-c2ccccc2)n1
InChIInChI=1S/C14H16N2O2/c1-14(2,3)12-9-11(13(17)18)16(15-12)10-7-5-4-6-8-10/h4-9H,1-3H3,(H,17,18)
InChIKeyJYAMNOJMPNSKGL-UHFFFAOYSA-N
XLogP2.87
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.87
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-phenylpyrazole-5-carboxylic acid?
The IUPAC name of 3-tert-butyl-1-phenylpyrazole-5-carboxylic acid (CID 611223) is 3-tert-butyl-1-phenylpyrazole-5-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-1-phenylpyrazole-5-carboxylic acid?
The canonical SMILES for 3-tert-butyl-1-phenylpyrazole-5-carboxylic acid is CC(C)(C)c1cc(C(=O)O)n(-c2ccccc2)n1.
What is the InChIKey of 3-tert-butyl-1-phenylpyrazole-5-carboxylic acid?
The InChIKey is JYAMNOJMPNSKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-14(2,3)12-9-11(13(17)18)16(15-12)10-7-5-4-6-8-10/h4-9H,1-3H3,(H,17,18).
What are the key properties of 3-tert-butyl-1-phenylpyrazole-5-carboxylic acid?
3-tert-butyl-1-phenylpyrazole-5-carboxylic acid has a molecular weight of 244.29 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-phenylpyrazole-5-carboxylic acid is sourced from PubChem (CID 611223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).