2-(3,4-dimethoxyphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid

C12H12N2O5 — CID 99988258

IUPAC2-(3,4-dimethoxyphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid
SMILESCOc1ccc(-n2[nH]c(C(=O)O)cc2=O)cc1OC
InChIInChI=1S/C12H12N2O5/c1-18-9-4-3-7(5-10(9)19-2)14-11(15)6-8(13-14)12(16)17/h3-6,13H,1-2H3,(H,16,17)
InChIKeyZJFMEHWVQLOWLL-UHFFFAOYSA-N
MW264.24 g/mol
LogP0.88
Rot. Bonds4

About 2-(3,4-dimethoxyphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid

2-(3,4-dimethoxyphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid (PubChem CID 99988258) has the molecular formula C12H12N2O5 and a molecular weight of 264.24 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid
PubChem CID99988258
Molecular FormulaC12H12N2O5
Molecular Weight264.24 g/mol
Exact Mass264.07
IUPAC Name2-(3,4-dimethoxyphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid
SMILESCOc1ccc(-n2[nH]c(C(=O)O)cc2=O)cc1OC
InChIInChI=1S/C12H12N2O5/c1-18-9-4-3-7(5-10(9)19-2)14-11(15)6-8(13-14)12(16)17/h3-6,13H,1-2H3,(H,16,17)
InChIKeyZJFMEHWVQLOWLL-UHFFFAOYSA-N
XLogP0.88
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-methoxyphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid
CID 45490071
2-(3-methoxyphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid
CID 66920137
1-(3,4-dimethoxyphenyl)piperidine-3-carboxylic acid
CID 82537806
1-[(3,4-dimethoxyphenyl)methyl]-6-oxopyridine-3-carboxylic acid
CID 28516966
1-(3,4-dimethoxyphenyl)-6-methoxy-4-oxopyridazine-3-carboxylic acid
CID 50928021
tert-butyl 3-oxo-2-phenyl-1H-pyrazole-5-carboxylate
CID 18922586
(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7378519
4-amino-1-(3,4-dimethoxyphenyl)piperidine-3-carboxylic acid
CID 150618822
ethyl 2-(3,4-dichlorophenyl)-3-oxo-1H-pyrazole-5-carboxylate
CID 23330093
3,4-dimethoxybenzoic acid;methanol
CID 144580050
3-(3,4-dimethoxyphenyl)-2,5-dimethylimidazole-4-carboxylic acid
CID 95478982
1-(3,4-dimethoxyphenyl)-3,6-dihydro-2H-pyridine-4-carboxylic acid
CID 117003208

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid (CID 99988258) is 2-(3,4-dimethoxyphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid is COc1ccc(-n2[nH]c(C(=O)O)cc2=O)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid?
The InChIKey is ZJFMEHWVQLOWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5/c1-18-9-4-3-7(5-10(9)19-2)14-11(15)6-8(13-14)12(16)17/h3-6,13H,1-2H3,(H,16,17).
What are the key properties of 2-(3,4-dimethoxyphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid?
2-(3,4-dimethoxyphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid has a molecular weight of 264.24 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 99988258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).