5-tert-butyl-1-(2-ethoxyphenyl)pyrazole-4-carboxylic acid

C16H20N2O3 — CID 82361311

IUPAC5-tert-butyl-1-(2-ethoxyphenyl)pyrazole-4-carboxylic acid
SMILESCCOc1ccccc1-n1ncc(C(=O)O)c1C(C)(C)C
InChIInChI=1S/C16H20N2O3/c1-5-21-13-9-7-6-8-12(13)18-14(16(2,3)4)11(10-17-18)15(19)20/h6-10H,5H2,1-4H3,(H,19,20)
InChIKeyPQAUAATVKKHQGR-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.27
Rot. Bonds4

About 5-tert-butyl-1-(2-ethoxyphenyl)pyrazole-4-carboxylic acid

5-tert-butyl-1-(2-ethoxyphenyl)pyrazole-4-carboxylic acid (PubChem CID 82361311) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 5-tert-butyl-1-(2-ethoxyphenyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-1-(2-ethoxyphenyl)pyrazole-4-carboxylic acid
PubChem CID82361311
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name5-tert-butyl-1-(2-ethoxyphenyl)pyrazole-4-carboxylic acid
SMILESCCOc1ccccc1-n1ncc(C(=O)O)c1C(C)(C)C
InChIInChI=1S/C16H20N2O3/c1-5-21-13-9-7-6-8-12(13)18-14(16(2,3)4)11(10-17-18)15(19)20/h6-10H,5H2,1-4H3,(H,19,20)
InChIKeyPQAUAATVKKHQGR-UHFFFAOYSA-N
XLogP3.27
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-tert-butyl-1-(2-carboxyphenyl)pyrazole-4-carboxylic acid
CID 82361330
1-(2-ethoxyphenyl)-5-propan-2-ylpyrazole-4-carboxylic acid
CID 82361271
[5-tert-butyl-1-(2-ethoxyphenyl)triazol-4-yl]methanol
CID 82197444
5-tert-butyl-1-(2-ethyl-6-methylphenyl)pyrazole-4-carboxylic acid
CID 82361319
1-(2-bromophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 11142236
1-(2-ethoxyphenyl)-5-ethyltriazole-4-carboxylic acid
CID 53335498
5-[(2-ethoxyanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630565
3-(2-ethoxyphenyl)benzotriazole-5-carboxylic acid
CID 82770773
2-ethoxybenzoic acid;zinc
CID 172723273
1-(2-ethoxyphenyl)-5-propylpyrazole-3-carboxylic acid
CID 82361782
potassium;2-ethoxybenzoic acid;hydride
CID 175278645
5-(4-fluorophenyl)-1-(2-phenylmethoxyphenyl)pyrazole-4-carboxylic acid
CID 59324710

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-(2-ethoxyphenyl)pyrazole-4-carboxylic acid?
The IUPAC name of 5-tert-butyl-1-(2-ethoxyphenyl)pyrazole-4-carboxylic acid (CID 82361311) is 5-tert-butyl-1-(2-ethoxyphenyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-1-(2-ethoxyphenyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 5-tert-butyl-1-(2-ethoxyphenyl)pyrazole-4-carboxylic acid is CCOc1ccccc1-n1ncc(C(=O)O)c1C(C)(C)C.
What is the InChIKey of 5-tert-butyl-1-(2-ethoxyphenyl)pyrazole-4-carboxylic acid?
The InChIKey is PQAUAATVKKHQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-5-21-13-9-7-6-8-12(13)18-14(16(2,3)4)11(10-17-18)15(19)20/h6-10H,5H2,1-4H3,(H,19,20).
What are the key properties of 5-tert-butyl-1-(2-ethoxyphenyl)pyrazole-4-carboxylic acid?
5-tert-butyl-1-(2-ethoxyphenyl)pyrazole-4-carboxylic acid has a molecular weight of 288.35 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-(2-ethoxyphenyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 82361311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).