5-tert-butyl-1-(2-ethyl-6-methylphenyl)pyrazole-4-carboxylic acid

C17H22N2O2 — CID 82361319

IUPAC5-tert-butyl-1-(2-ethyl-6-methylphenyl)pyrazole-4-carboxylic acid
SMILESCCc1cccc(C)c1-n1ncc(C(=O)O)c1C(C)(C)C
InChIInChI=1S/C17H22N2O2/c1-6-12-9-7-8-11(2)14(12)19-15(17(3,4)5)13(10-18-19)16(20)21/h7-10H,6H2,1-5H3,(H,20,21)
InChIKeyZFPIFWUWXRMDLN-UHFFFAOYSA-N
MW286.37 g/mol
LogP3.74
Rot. Bonds3

About 5-tert-butyl-1-(2-ethyl-6-methylphenyl)pyrazole-4-carboxylic acid

5-tert-butyl-1-(2-ethyl-6-methylphenyl)pyrazole-4-carboxylic acid (PubChem CID 82361319) has the molecular formula C17H22N2O2 and a molecular weight of 286.37 g/mol. Its IUPAC name is 5-tert-butyl-1-(2-ethyl-6-methylphenyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-1-(2-ethyl-6-methylphenyl)pyrazole-4-carboxylic acid
PubChem CID82361319
Molecular FormulaC17H22N2O2
Molecular Weight286.37 g/mol
Exact Mass286.17
IUPAC Name5-tert-butyl-1-(2-ethyl-6-methylphenyl)pyrazole-4-carboxylic acid
SMILESCCc1cccc(C)c1-n1ncc(C(=O)O)c1C(C)(C)C
InChIInChI=1S/C17H22N2O2/c1-6-12-9-7-8-11(2)14(12)19-15(17(3,4)5)13(10-18-19)16(20)21/h7-10H,6H2,1-5H3,(H,20,21)
InChIKeyZFPIFWUWXRMDLN-UHFFFAOYSA-N
XLogP3.74
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-tert-butyl-1-(2,4,6-trimethylphenyl)pyrazole-4-carboxylic acid
CID 82361302
5-tert-butyl-1-(2-carboxyphenyl)pyrazole-4-carboxylic acid
CID 82361330
5-butyl-1-(2,6-dimethylphenyl)pyrazole-4-carboxylic acid
CID 82361240
5-tert-butyl-1-(2-ethoxyphenyl)pyrazole-4-carboxylic acid
CID 82361311
1-(4-tert-butylphenyl)-5-methylpyrazole-4-carboxylic acid
CID 82089556
1-(5-ethyl-6-methyl-2-pyridinyl)-5-methylpyrazole-4-carboxylic acid
CID 86692420
1-(2-ethyl-6-methylphenyl)pyrrolidine
CID 168515642
4-amino-1-(2-ethyl-6-methylphenyl)piperidine-4-carboxylic acid
CID 117011778
3-tert-butyl-1-[(2-methylphenyl)methyl]pyrazole-4-carboxylic acid
CID 63272591
2-(3,5-diethyl-1,2,4-triazol-1-yl)-3-methylbenzoic acid
CID 107112511
1-(2-ethyl-6-methylphenyl)piperidin-4-one
CID 117028332
N-(2-ethyl-6-methylphenyl)-5-methyl-1-pyridin-2-ylpyrazole-4-carboxamide
CID 24825168

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-(2-ethyl-6-methylphenyl)pyrazole-4-carboxylic acid?
The IUPAC name of 5-tert-butyl-1-(2-ethyl-6-methylphenyl)pyrazole-4-carboxylic acid (CID 82361319) is 5-tert-butyl-1-(2-ethyl-6-methylphenyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-1-(2-ethyl-6-methylphenyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 5-tert-butyl-1-(2-ethyl-6-methylphenyl)pyrazole-4-carboxylic acid is CCc1cccc(C)c1-n1ncc(C(=O)O)c1C(C)(C)C.
What is the InChIKey of 5-tert-butyl-1-(2-ethyl-6-methylphenyl)pyrazole-4-carboxylic acid?
The InChIKey is ZFPIFWUWXRMDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-6-12-9-7-8-11(2)14(12)19-15(17(3,4)5)13(10-18-19)16(20)21/h7-10H,6H2,1-5H3,(H,20,21).
What are the key properties of 5-tert-butyl-1-(2-ethyl-6-methylphenyl)pyrazole-4-carboxylic acid?
5-tert-butyl-1-(2-ethyl-6-methylphenyl)pyrazole-4-carboxylic acid has a molecular weight of 286.37 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-(2-ethyl-6-methylphenyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 82361319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).