5-tert-butyl-1-(2,4,6-trimethylphenyl)pyrazole-4-carboxylic acid

C17H22N2O2 — CID 82361302

IUPAC5-tert-butyl-1-(2,4,6-trimethylphenyl)pyrazole-4-carboxylic acid
SMILESCc1cc(C)c(-n2ncc(C(=O)O)c2C(C)(C)C)c(C)c1
InChIInChI=1S/C17H22N2O2/c1-10-7-11(2)14(12(3)8-10)19-15(17(4,5)6)13(9-18-19)16(20)21/h7-9H,1-6H3,(H,20,21)
InChIKeyODCCJVIYGCOLII-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.79
Rot. Bonds2

About 5-tert-butyl-1-(2,4,6-trimethylphenyl)pyrazole-4-carboxylic acid

5-tert-butyl-1-(2,4,6-trimethylphenyl)pyrazole-4-carboxylic acid (PubChem CID 82361302) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 5-tert-butyl-1-(2,4,6-trimethylphenyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-1-(2,4,6-trimethylphenyl)pyrazole-4-carboxylic acid
PubChem CID82361302
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name5-tert-butyl-1-(2,4,6-trimethylphenyl)pyrazole-4-carboxylic acid
SMILESCc1cc(C)c(-n2ncc(C(=O)O)c2C(C)(C)C)c(C)c1
InChIInChI=1S/C17H22N2O2/c1-10-7-11(2)14(12(3)8-10)19-15(17(4,5)6)13(9-18-19)16(20)21/h7-9H,1-6H3,(H,20,21)
InChIKeyODCCJVIYGCOLII-UHFFFAOYSA-N
XLogP3.79
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-tert-butyl-1-(2-ethyl-6-methylphenyl)pyrazole-4-carboxylic acid
CID 82361319
5-tert-butyl-1-(2-carboxyphenyl)pyrazole-4-carboxylic acid
CID 82361330
5-methyl-1-(2,4,6-trimethylphenyl)pyrazol-4-amine
CID 62797360
1-methyl-5-(2,4,6-trimethylphenyl)pyrazole-4-carboxylic acid
CID 82294230
5-tert-butyl-1-(2-ethoxyphenyl)pyrazole-4-carboxylic acid
CID 82361311
1-(4,5-dichloro-2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 163322133
(E)-3-[5-methyl-1-(2,4,6-trimethylphenyl)pyrazol-4-yl]prop-2-enoic acid
CID 82528422
1-(4-tert-butylphenyl)-5-methylpyrazole-4-carboxylic acid
CID 82089556
4-tert-butyl-6-methylpyrrolo[1,2-b]pyridazine-3-carboxylic acid
CID 175591443
3,5-dimethyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)benzoic acid
CID 107410306
1-(3,5-dimethylphenyl)-5-(2-methylprop-1-enyl)pyrazole-4-carboxylic acid
CID 82361629
5-chloro-1-(4,6-dimethyl-2-pyridinyl)pyrazole-4-carboxylic acid
CID 174537648

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-(2,4,6-trimethylphenyl)pyrazole-4-carboxylic acid?
The IUPAC name of 5-tert-butyl-1-(2,4,6-trimethylphenyl)pyrazole-4-carboxylic acid (CID 82361302) is 5-tert-butyl-1-(2,4,6-trimethylphenyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-1-(2,4,6-trimethylphenyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 5-tert-butyl-1-(2,4,6-trimethylphenyl)pyrazole-4-carboxylic acid is Cc1cc(C)c(-n2ncc(C(=O)O)c2C(C)(C)C)c(C)c1.
What is the InChIKey of 5-tert-butyl-1-(2,4,6-trimethylphenyl)pyrazole-4-carboxylic acid?
The InChIKey is ODCCJVIYGCOLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-10-7-11(2)14(12(3)8-10)19-15(17(4,5)6)13(9-18-19)16(20)21/h7-9H,1-6H3,(H,20,21).
What are the key properties of 5-tert-butyl-1-(2,4,6-trimethylphenyl)pyrazole-4-carboxylic acid?
5-tert-butyl-1-(2,4,6-trimethylphenyl)pyrazole-4-carboxylic acid has a molecular weight of 286.38 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-(2,4,6-trimethylphenyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 82361302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).