3,5-diethyl-1-(2,4,6-trimethylphenyl)pyrazole-4-carboxylic acid

C17H22N2O2 — CID 107430889

IUPAC3,5-diethyl-1-(2,4,6-trimethylphenyl)pyrazole-4-carboxylic acid
SMILESCCc1nn(-c2c(C)cc(C)cc2C)c(CC)c1C(=O)O
InChIInChI=1S/C17H22N2O2/c1-6-13-15(17(20)21)14(7-2)19(18-13)16-11(4)8-10(3)9-12(16)5/h8-9H,6-7H2,1-5H3,(H,20,21)
InChIKeyGXENOILFOLZNTI-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.62
Rot. Bonds4

About 3,5-diethyl-1-(2,4,6-trimethylphenyl)pyrazole-4-carboxylic acid

3,5-diethyl-1-(2,4,6-trimethylphenyl)pyrazole-4-carboxylic acid (PubChem CID 107430889) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 3,5-diethyl-1-(2,4,6-trimethylphenyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3,5-diethyl-1-(2,4,6-trimethylphenyl)pyrazole-4-carboxylic acid
PubChem CID107430889
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name3,5-diethyl-1-(2,4,6-trimethylphenyl)pyrazole-4-carboxylic acid
SMILESCCc1nn(-c2c(C)cc(C)cc2C)c(CC)c1C(=O)O
InChIInChI=1S/C17H22N2O2/c1-6-13-15(17(20)21)14(7-2)19(18-13)16-11(4)8-10(3)9-12(16)5/h8-9H,6-7H2,1-5H3,(H,20,21)
InChIKeyGXENOILFOLZNTI-UHFFFAOYSA-N
XLogP3.62
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-1-(3,5-dimethylphenyl)-3-ethylpyrazole-4-carboxylic acid
CID 43542603
1-(2,4-dichlorophenyl)-3,5-diethylpyrazole-4-carboxylic acid
CID 107430854
3,5-diethyl-1-pyrimidin-4-ylpyrazole-4-carboxylic acid
CID 107430910
5-chloro-1-(3-chloro-4-methylphenyl)-3-ethylpyrazole-4-carboxylic acid
CID 43328292
5-chloro-1-(4,6-dimethylpyrimidin-2-yl)-3-ethylpyrazole-4-carboxylic acid
CID 43328249
5-chloro-1-(3,5-dimethylphenyl)-3-propylpyrazole-4-carboxylic acid
CID 43542601
1-[(4-bromophenyl)methyl]-3,5-diethylpyrazole-4-carboxylic acid
CID 107430899
5-chloro-1-(3-chloro-2-methylphenyl)-3-ethylpyrazole-4-carboxylic acid
CID 82362448
2,4,6-trimethylbenzoic acid;hydrochloride
CID 69338444
5-hydroxy-6-(hydroxymethyl)-2-(2,4,6-trimethylphenyl)pyridazin-3-one
CID 82420083
1-(3-chloro-4-fluorophenyl)-3-ethyl-5-propylpyrazole-4-carboxylic acid
CID 3273995
1-(2,4-dimethylphenyl)-3-ethylpyrazole-4-carboxylic acid
CID 82294247

Frequently Asked Questions

What is the IUPAC name of 3,5-diethyl-1-(2,4,6-trimethylphenyl)pyrazole-4-carboxylic acid?
The IUPAC name of 3,5-diethyl-1-(2,4,6-trimethylphenyl)pyrazole-4-carboxylic acid (CID 107430889) is 3,5-diethyl-1-(2,4,6-trimethylphenyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 3,5-diethyl-1-(2,4,6-trimethylphenyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 3,5-diethyl-1-(2,4,6-trimethylphenyl)pyrazole-4-carboxylic acid is CCc1nn(-c2c(C)cc(C)cc2C)c(CC)c1C(=O)O.
What is the InChIKey of 3,5-diethyl-1-(2,4,6-trimethylphenyl)pyrazole-4-carboxylic acid?
The InChIKey is GXENOILFOLZNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-6-13-15(17(20)21)14(7-2)19(18-13)16-11(4)8-10(3)9-12(16)5/h8-9H,6-7H2,1-5H3,(H,20,21).
What are the key properties of 3,5-diethyl-1-(2,4,6-trimethylphenyl)pyrazole-4-carboxylic acid?
3,5-diethyl-1-(2,4,6-trimethylphenyl)pyrazole-4-carboxylic acid has a molecular weight of 286.38 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diethyl-1-(2,4,6-trimethylphenyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 107430889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).