5-(3-tert-butyl-4-hydroxy-5-methylphenyl)-1-methylpyrazole-3-carboxylic acid

C16H20N2O3 — CID 136968336

IUPAC5-(3-tert-butyl-4-hydroxy-5-methylphenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCc1cc(-c2cc(C(=O)O)nn2C)cc(C(C)(C)C)c1O
InChIInChI=1S/C16H20N2O3/c1-9-6-10(7-11(14(9)19)16(2,3)4)13-8-12(15(20)21)17-18(13)5/h6-8,19H,1-5H3,(H,20,21)
InChIKeyIDGFQFYXFRXEJP-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.10
Rot. Bonds2

About 5-(3-tert-butyl-4-hydroxy-5-methylphenyl)-1-methylpyrazole-3-carboxylic acid

5-(3-tert-butyl-4-hydroxy-5-methylphenyl)-1-methylpyrazole-3-carboxylic acid (PubChem CID 136968336) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 5-(3-tert-butyl-4-hydroxy-5-methylphenyl)-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(3-tert-butyl-4-hydroxy-5-methylphenyl)-1-methylpyrazole-3-carboxylic acid
PubChem CID136968336
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name5-(3-tert-butyl-4-hydroxy-5-methylphenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCc1cc(-c2cc(C(=O)O)nn2C)cc(C(C)(C)C)c1O
InChIInChI=1S/C16H20N2O3/c1-9-6-10(7-11(14(9)19)16(2,3)4)13-8-12(15(20)21)17-18(13)5/h6-8,19H,1-5H3,(H,20,21)
InChIKeyIDGFQFYXFRXEJP-UHFFFAOYSA-N
XLogP3.10
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-tert-butyl-4-methoxy-5-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117487200
5-[3-(difluoromethyl)-4-hydroxy-5-methylphenyl]-1-methylpyrazole-3-carboxylic acid
CID 136931029
5-(3-tert-butyl-5-ethyl-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136966464
5-(2-chloro-3-hydroxy-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117420559
5-(3-chloro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 168912055
5-(3-bromo-5-fluoro-4-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136995029
5-(4-tert-butylisoquinolin-7-yl)-1-methylpyrazole-3-carboxylic acid
CID 117494173
5-(3-fluoro-2-hydroxy-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136998100
5-(3-cyano-5-fluoro-4-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136963462
5-[3-(2-hydroxypropan-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid
CID 115111390
5-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid
CID 115111437
5-(3-carboxy-4,5-difluorophenyl)-1-methylpyrazole-3-carboxylic acid
CID 117453280

Frequently Asked Questions

What is the IUPAC name of 5-(3-tert-butyl-4-hydroxy-5-methylphenyl)-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-(3-tert-butyl-4-hydroxy-5-methylphenyl)-1-methylpyrazole-3-carboxylic acid (CID 136968336) is 5-(3-tert-butyl-4-hydroxy-5-methylphenyl)-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(3-tert-butyl-4-hydroxy-5-methylphenyl)-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-(3-tert-butyl-4-hydroxy-5-methylphenyl)-1-methylpyrazole-3-carboxylic acid is Cc1cc(-c2cc(C(=O)O)nn2C)cc(C(C)(C)C)c1O.
What is the InChIKey of 5-(3-tert-butyl-4-hydroxy-5-methylphenyl)-1-methylpyrazole-3-carboxylic acid?
The InChIKey is IDGFQFYXFRXEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-9-6-10(7-11(14(9)19)16(2,3)4)13-8-12(15(20)21)17-18(13)5/h6-8,19H,1-5H3,(H,20,21).
What are the key properties of 5-(3-tert-butyl-4-hydroxy-5-methylphenyl)-1-methylpyrazole-3-carboxylic acid?
5-(3-tert-butyl-4-hydroxy-5-methylphenyl)-1-methylpyrazole-3-carboxylic acid has a molecular weight of 288.35 g/mol, XLogP of 3.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-tert-butyl-4-hydroxy-5-methylphenyl)-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 136968336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).