5-(5-methoxycarbonyl-2,4-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid

C15H16N2O4 — CID 117465698

IUPAC5-(5-methoxycarbonyl-2,4-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCOC(=O)c1cc(-c2cc(C(=O)O)nn2C)c(C)cc1C
InChIInChI=1S/C15H16N2O4/c1-8-5-9(2)11(15(20)21-4)6-10(8)13-7-12(14(18)19)16-17(13)3/h5-7H,1-4H3,(H,18,19)
InChIKeyZOYROIMAGUGVCJ-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.19
Rot. Bonds3

About 5-(5-methoxycarbonyl-2,4-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid

5-(5-methoxycarbonyl-2,4-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid (PubChem CID 117465698) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is 5-(5-methoxycarbonyl-2,4-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(5-methoxycarbonyl-2,4-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid
PubChem CID117465698
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name5-(5-methoxycarbonyl-2,4-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCOC(=O)c1cc(-c2cc(C(=O)O)nn2C)c(C)cc1C
InChIInChI=1S/C15H16N2O4/c1-8-5-9(2)11(15(20)21-4)6-10(8)13-7-12(14(18)19)16-17(13)3/h5-7H,1-4H3,(H,18,19)
InChIKeyZOYROIMAGUGVCJ-UHFFFAOYSA-N
XLogP2.19
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2-fluoro-3,4-dimethoxy-5-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117474692
5-(5-bromo-4-fluoro-2-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117498047
5-(2,5-dimethoxy-3,4-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117469018
5-(2,3-difluoro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117383215
5-[5-(fluoromethyl)-2-methylphenyl]-1-methylpyrazole-3-carboxylic acid
CID 117373140
5-(2-chloro-3,5-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117416122
5-(2-chloro-3-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117380089
methyl 5-(6-ethyl-4-methyl-3-pyridinyl)-1-methylpyrazole-3-carboxylate
CID 118192267
1-methyl-5-(2,3,4,5-tetrafluorophenyl)pyrazole-3-carboxylic acid
CID 115111505
5-(2-methoxycarbonyl-6-nitrophenyl)-1-methylpyrazole-3-carboxylic acid
CID 117490542
5-(3-fluoro-2-hydroxy-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136998100
5-(2-chloro-3-hydroxy-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117420559

Frequently Asked Questions

What is the IUPAC name of 5-(5-methoxycarbonyl-2,4-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-(5-methoxycarbonyl-2,4-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid (CID 117465698) is 5-(5-methoxycarbonyl-2,4-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(5-methoxycarbonyl-2,4-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-(5-methoxycarbonyl-2,4-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid is COC(=O)c1cc(-c2cc(C(=O)O)nn2C)c(C)cc1C.
What is the InChIKey of 5-(5-methoxycarbonyl-2,4-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid?
The InChIKey is ZOYROIMAGUGVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-8-5-9(2)11(15(20)21-4)6-10(8)13-7-12(14(18)19)16-17(13)3/h5-7H,1-4H3,(H,18,19).
What are the key properties of 5-(5-methoxycarbonyl-2,4-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid?
5-(5-methoxycarbonyl-2,4-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid has a molecular weight of 288.30 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methoxycarbonyl-2,4-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 117465698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).