3-(4-tert-butyl-5-methoxy-2-methylphenyl)-1H-pyrazole-5-carboxylic acid

C16H20N2O3 — CID 117465866

IUPAC3-(4-tert-butyl-5-methoxy-2-methylphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCOc1cc(-c2cc(C(=O)O)[nH]n2)c(C)cc1C(C)(C)C
InChIInChI=1S/C16H20N2O3/c1-9-6-11(16(2,3)4)14(21-5)7-10(9)12-8-13(15(19)20)18-17-12/h6-8H,1-5H3,(H,17,18)(H,19,20)
InChIKeyARJNBELBEXVEDY-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.39
Rot. Bonds3

About 3-(4-tert-butyl-5-methoxy-2-methylphenyl)-1H-pyrazole-5-carboxylic acid

3-(4-tert-butyl-5-methoxy-2-methylphenyl)-1H-pyrazole-5-carboxylic acid (PubChem CID 117465866) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 3-(4-tert-butyl-5-methoxy-2-methylphenyl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-tert-butyl-5-methoxy-2-methylphenyl)-1H-pyrazole-5-carboxylic acid
PubChem CID117465866
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name3-(4-tert-butyl-5-methoxy-2-methylphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCOc1cc(-c2cc(C(=O)O)[nH]n2)c(C)cc1C(C)(C)C
InChIInChI=1S/C16H20N2O3/c1-9-6-11(16(2,3)4)14(21-5)7-10(9)12-8-13(15(19)20)18-17-12/h6-8H,1-5H3,(H,17,18)(H,19,20)
InChIKeyARJNBELBEXVEDY-UHFFFAOYSA-N
XLogP3.39
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-tert-butyl-5-hydroxy-2-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117438355
3-(3-tert-butyl-4-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 3521834
3-(4-bromo-2-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 117478380
3-[4-(fluoromethyl)-2,5-dimethoxyphenyl]-1H-pyrazole-5-carboxylic acid
CID 117449673
3-(2-methoxy-3-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117336070
3-(5-chloro-2-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 3313057
3-(5-carboxy-2,3-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117404379
3-(3-bromo-2-methoxy-4-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117495825
3-(2,3-dimethoxy-5,6-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117442260
3-(4-fluoro-3-methoxy-5-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117378382
3-(4-hydroxy-2-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 137013113
3-(3-methoxy-2-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117477464

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butyl-5-methoxy-2-methylphenyl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-(4-tert-butyl-5-methoxy-2-methylphenyl)-1H-pyrazole-5-carboxylic acid (CID 117465866) is 3-(4-tert-butyl-5-methoxy-2-methylphenyl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(4-tert-butyl-5-methoxy-2-methylphenyl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(4-tert-butyl-5-methoxy-2-methylphenyl)-1H-pyrazole-5-carboxylic acid is COc1cc(-c2cc(C(=O)O)[nH]n2)c(C)cc1C(C)(C)C.
What is the InChIKey of 3-(4-tert-butyl-5-methoxy-2-methylphenyl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is ARJNBELBEXVEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-9-6-11(16(2,3)4)14(21-5)7-10(9)12-8-13(15(19)20)18-17-12/h6-8H,1-5H3,(H,17,18)(H,19,20).
What are the key properties of 3-(4-tert-butyl-5-methoxy-2-methylphenyl)-1H-pyrazole-5-carboxylic acid?
3-(4-tert-butyl-5-methoxy-2-methylphenyl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 288.35 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butyl-5-methoxy-2-methylphenyl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 117465866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).