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

C17H22N2O3 — CID 117487200

IUPAC5-(3-tert-butyl-4-methoxy-5-methylphenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCOc1c(C)cc(-c2cc(C(=O)O)nn2C)cc1C(C)(C)C
InChIInChI=1S/C17H22N2O3/c1-10-7-11(8-12(15(10)22-6)17(2,3)4)14-9-13(16(20)21)18-19(14)5/h7-9H,1-6H3,(H,20,21)
InChIKeyGZDJLSJNUUCDBF-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.40
Rot. Bonds3

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

5-(3-tert-butyl-4-methoxy-5-methylphenyl)-1-methylpyrazole-3-carboxylic acid (PubChem CID 117487200) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 5-(3-tert-butyl-4-methoxy-5-methylphenyl)-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(3-tert-butyl-4-methoxy-5-methylphenyl)-1-methylpyrazole-3-carboxylic acid
PubChem CID117487200
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name5-(3-tert-butyl-4-methoxy-5-methylphenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCOc1c(C)cc(-c2cc(C(=O)O)nn2C)cc1C(C)(C)C
InChIInChI=1S/C17H22N2O3/c1-10-7-11(8-12(15(10)22-6)17(2,3)4)14-9-13(16(20)21)18-19(14)5/h7-9H,1-6H3,(H,20,21)
InChIKeyGZDJLSJNUUCDBF-UHFFFAOYSA-N
XLogP3.40
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.40
H-Bond Donors ≤ 51
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-(3-tert-butyl-4-methoxy-5-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117467331
5-(2-fluoro-3,4-dimethoxy-5-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117474692
5-(6-fluoro-2-methoxy-3-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117414677
5-[3-(difluoromethyl)-4-hydroxy-5-methylphenyl]-1-methylpyrazole-3-carboxylic acid
CID 136931029
5-(3-chloro-4-methoxy-5-propan-2-ylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117493585
5-(4-tert-butylisoquinolin-7-yl)-1-methylpyrazole-3-carboxylic acid
CID 117494173
5-(2,3-dimethoxy-5,6-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117469002
5-(2,5-dimethoxy-3,4-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117469018
5-(3-chloro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 168912055
5-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid
CID 115111437
5-(3-chloro-4-fluoro-5-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117458113

Frequently Asked Questions

What is the IUPAC name of 5-(3-tert-butyl-4-methoxy-5-methylphenyl)-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-(3-tert-butyl-4-methoxy-5-methylphenyl)-1-methylpyrazole-3-carboxylic acid (CID 117487200) is 5-(3-tert-butyl-4-methoxy-5-methylphenyl)-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(3-tert-butyl-4-methoxy-5-methylphenyl)-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-(3-tert-butyl-4-methoxy-5-methylphenyl)-1-methylpyrazole-3-carboxylic acid is COc1c(C)cc(-c2cc(C(=O)O)nn2C)cc1C(C)(C)C.
What is the InChIKey of 5-(3-tert-butyl-4-methoxy-5-methylphenyl)-1-methylpyrazole-3-carboxylic acid?
The InChIKey is GZDJLSJNUUCDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-10-7-11(8-12(15(10)22-6)17(2,3)4)14-9-13(16(20)21)18-19(14)5/h7-9H,1-6H3,(H,20,21).
What are the key properties of 5-(3-tert-butyl-4-methoxy-5-methylphenyl)-1-methylpyrazole-3-carboxylic acid?
5-(3-tert-butyl-4-methoxy-5-methylphenyl)-1-methylpyrazole-3-carboxylic acid has a molecular weight of 302.37 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-tert-butyl-4-methoxy-5-methylphenyl)-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 117487200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).