5-(3-tert-butyl-5-ethyl-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid

C17H22N2O3 — CID 136966464

IUPAC5-(3-tert-butyl-5-ethyl-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCCc1cc(-c2cc(C(=O)O)nn2C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C17H22N2O3/c1-6-10-7-11(15(20)12(8-10)17(2,3)4)14-9-13(16(21)22)18-19(14)5/h7-9,20H,6H2,1-5H3,(H,21,22)
InChIKeyAMZPFPKBRUOZEM-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.35
Rot. Bonds3

About 5-(3-tert-butyl-5-ethyl-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid

5-(3-tert-butyl-5-ethyl-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid (PubChem CID 136966464) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 5-(3-tert-butyl-5-ethyl-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(3-tert-butyl-5-ethyl-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
PubChem CID136966464
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name5-(3-tert-butyl-5-ethyl-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCCc1cc(-c2cc(C(=O)O)nn2C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C17H22N2O3/c1-6-10-7-11(15(20)12(8-10)17(2,3)4)14-9-13(16(21)22)18-19(14)5/h7-9,20H,6H2,1-5H3,(H,21,22)
InChIKeyAMZPFPKBRUOZEM-UHFFFAOYSA-N
XLogP3.35
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-tert-butyl-4-hydroxy-5-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136968336
5-(5-ethyl-2-fluorophenyl)-1-methylpyrazole-3-carboxylic acid
CID 117373137
5-(3-chloro-5-ethyl-2-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117475284
5-(3-chloro-5-fluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136992118
5-(3-chloro-2-hydroxy-5-propan-2-ylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 137003429
5-(5-chloro-3-fluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136992126
5-(5-chloro-2-ethylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117416117
5-(2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)-1-methylpyrazole-3-carboxylic acid
CID 135547041
5-(5-bromo-4-fluoro-2-hydroxy-3-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136998268
5-[5-(2,2-dimethylpropyl)-2-methoxyphenyl]-1-methylpyrazole-3-carboxylic acid
CID 117487199
1-methyl-5-(2,3,4,5-tetrafluorophenyl)pyrazole-3-carboxylic acid
CID 115111505
5-(4,5-difluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136942334

Frequently Asked Questions

What is the IUPAC name of 5-(3-tert-butyl-5-ethyl-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-(3-tert-butyl-5-ethyl-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid (CID 136966464) is 5-(3-tert-butyl-5-ethyl-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(3-tert-butyl-5-ethyl-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-(3-tert-butyl-5-ethyl-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid is CCc1cc(-c2cc(C(=O)O)nn2C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 5-(3-tert-butyl-5-ethyl-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid?
The InChIKey is AMZPFPKBRUOZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-6-10-7-11(15(20)12(8-10)17(2,3)4)14-9-13(16(21)22)18-19(14)5/h7-9,20H,6H2,1-5H3,(H,21,22).
What are the key properties of 5-(3-tert-butyl-5-ethyl-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid?
5-(3-tert-butyl-5-ethyl-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid has a molecular weight of 302.37 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-tert-butyl-5-ethyl-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 136966464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).