3,5-dimethoxy-4-(1H-pyrazol-4-yl)benzoic acid

C12H12N2O4 — CID 122560425

IUPAC3,5-dimethoxy-4-(1H-pyrazol-4-yl)benzoic acid
SMILESCOc1cc(C(=O)O)cc(OC)c1-c1cn[nH]c1
InChIInChI=1S/C12H12N2O4/c1-17-9-3-7(12(15)16)4-10(18-2)11(9)8-5-13-14-6-8/h3-6H,1-2H3,(H,13,14)(H,15,16)
InChIKeyJSWKXGYBDLPSCR-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.79
Rot. Bonds4

About 3,5-dimethoxy-4-(1H-pyrazol-4-yl)benzoic acid

3,5-dimethoxy-4-(1H-pyrazol-4-yl)benzoic acid (PubChem CID 122560425) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 3,5-dimethoxy-4-(1H-pyrazol-4-yl)benzoic acid.

Molecular Properties

Compound Name3,5-dimethoxy-4-(1H-pyrazol-4-yl)benzoic acid
PubChem CID122560425
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name3,5-dimethoxy-4-(1H-pyrazol-4-yl)benzoic acid
SMILESCOc1cc(C(=O)O)cc(OC)c1-c1cn[nH]c1
InChIInChI=1S/C12H12N2O4/c1-17-9-3-7(12(15)16)4-10(18-2)11(9)8-5-13-14-6-8/h3-6H,1-2H3,(H,13,14)(H,15,16)
InChIKeyJSWKXGYBDLPSCR-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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Related Compounds

4-(3,4-dichlorophenyl)-3,5-dimethoxybenzoic acid
CID 16768707
4-(4-acetylphenyl)-3,5-dimethoxybenzoic acid
CID 102584485
4-chloro-3-(1H-pyrazol-4-yl)benzoic acid
CID 177367869
4-carboxy-2,6-dimethoxyphenolate
CID 54694262
4-hydroxy-3,5-dimethoxybenzoic acid;hydrochloride
CID 162316978
5,6-dimethoxypyridine-3-carboxylic acid
CID 12563086
4-(1H-pyrazol-4-yl)pyridine-2-carboxylic acid
CID 82404796
4,9-dimethoxyphenazine-2,7-dicarboxylic acid
CID 146380937
3-methoxy-4-(4-methoxyphenyl)-5-methylbenzoic acid
CID 54447835
4-(cyclohexen-1-yl)-3,5-dimethoxybenzoic acid
CID 146623160
7-methoxy-1H-indole-5-carboxylic acid
CID 15247554
3-[(2R)-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzoic acid
CID 118879009

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-4-(1H-pyrazol-4-yl)benzoic acid?
The IUPAC name of 3,5-dimethoxy-4-(1H-pyrazol-4-yl)benzoic acid (CID 122560425) is 3,5-dimethoxy-4-(1H-pyrazol-4-yl)benzoic acid.
What is the SMILES notation for 3,5-dimethoxy-4-(1H-pyrazol-4-yl)benzoic acid?
The canonical SMILES for 3,5-dimethoxy-4-(1H-pyrazol-4-yl)benzoic acid is COc1cc(C(=O)O)cc(OC)c1-c1cn[nH]c1.
What is the InChIKey of 3,5-dimethoxy-4-(1H-pyrazol-4-yl)benzoic acid?
The InChIKey is JSWKXGYBDLPSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-17-9-3-7(12(15)16)4-10(18-2)11(9)8-5-13-14-6-8/h3-6H,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 3,5-dimethoxy-4-(1H-pyrazol-4-yl)benzoic acid?
3,5-dimethoxy-4-(1H-pyrazol-4-yl)benzoic 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 3,5-dimethoxy-4-(1H-pyrazol-4-yl)benzoic acid is sourced from PubChem (CID 122560425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).