3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid

C12H12N2O4 — CID 649042

IUPAC3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCOc1ccc(-c2cc(C(=O)O)[nH]n2)cc1OC
InChIInChI=1S/C12H12N2O4/c1-17-10-4-3-7(5-11(10)18-2)8-6-9(12(15)16)14-13-8/h3-6H,1-2H3,(H,13,14)(H,15,16)
InChIKeyOQDOERKDGCEBFR-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.79
Rot. Bonds4

About 3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid

3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid (PubChem CID 649042) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid
PubChem CID649042
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCOc1ccc(-c2cc(C(=O)O)[nH]n2)cc1OC
InChIInChI=1S/C12H12N2O4/c1-17-10-4-3-7(5-11(10)18-2)8-6-9(12(15)16)14-13-8/h3-6H,1-2H3,(H,13,14)(H,15,16)
InChIKeyOQDOERKDGCEBFR-UHFFFAOYSA-N
XLogP1.79
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid (CID 649042) is 3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid is COc1ccc(-c2cc(C(=O)O)[nH]n2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is OQDOERKDGCEBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-17-10-4-3-7(5-11(10)18-2)8-6-9(12(15)16)14-13-8/h3-6H,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid?
3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 248.24 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 649042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).