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

C15H18N2O4 — CID 117469018

IUPAC5-(2,5-dimethoxy-3,4-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCOc1cc(-c2cc(C(=O)O)nn2C)c(OC)c(C)c1C
InChIInChI=1S/C15H18N2O4/c1-8-9(2)14(21-5)10(6-13(8)20-4)12-7-11(15(18)19)16-17(12)3/h6-7H,1-5H3,(H,18,19)
InChIKeyHWERKKWWDWBIAF-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.42
Rot. Bonds4

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

5-(2,5-dimethoxy-3,4-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid (PubChem CID 117469018) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 5-(2,5-dimethoxy-3,4-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(2,5-dimethoxy-3,4-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid
PubChem CID117469018
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name5-(2,5-dimethoxy-3,4-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCOc1cc(-c2cc(C(=O)O)nn2C)c(OC)c(C)c1C
InChIInChI=1S/C15H18N2O4/c1-8-9(2)14(21-5)10(6-13(8)20-4)12-7-11(15(18)19)16-17(12)3/h6-7H,1-5H3,(H,18,19)
InChIKeyHWERKKWWDWBIAF-UHFFFAOYSA-N
XLogP2.42
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2,5-dimethoxy-3,4-dimethylphenyl)-1,3-dimethylpyrazole
CID 116856836
5-(2,3-dimethoxy-5,6-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117469002
5-(2-hydroxy-3,4-dimethoxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136932005
5-(2-fluoro-3-methoxy-5-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117414686
5-(2-fluoro-3,4-dimethoxy-5-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117474692
5-(4-fluoro-2-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 68642030
5-(2-hydroxy-3-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136998005
5-[3-fluoro-5-(fluoromethyl)-2-methoxyphenyl]-1-methylpyrazole-3-carboxylic acid
CID 117453356
5-(7-methoxy-1-methylindol-4-yl)-1-methylpyrazole-3-carboxylic acid
CID 117459377
5-[2,4-dimethoxy-3-(methoxymethyl)phenyl]-1-methylpyrazole-3-carboxylic acid
CID 117491526
5-(3-chloro-5-ethyl-2-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117475284
5-(2,5-dimethoxy-3-methylsulfanylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117493301

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dimethoxy-3,4-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-(2,5-dimethoxy-3,4-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid (CID 117469018) is 5-(2,5-dimethoxy-3,4-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(2,5-dimethoxy-3,4-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-(2,5-dimethoxy-3,4-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid is COc1cc(-c2cc(C(=O)O)nn2C)c(OC)c(C)c1C.
What is the InChIKey of 5-(2,5-dimethoxy-3,4-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid?
The InChIKey is HWERKKWWDWBIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-8-9(2)14(21-5)10(6-13(8)20-4)12-7-11(15(18)19)16-17(12)3/h6-7H,1-5H3,(H,18,19).
What are the key properties of 5-(2,5-dimethoxy-3,4-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid?
5-(2,5-dimethoxy-3,4-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid has a molecular weight of 290.32 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dimethoxy-3,4-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 117469018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).