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

C13H12N2O5 — CID 117442030

IUPAC3-(3-formyl-4,5-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCOc1cc(-c2cc(C(=O)O)[nH]n2)cc(C=O)c1OC
InChIInChI=1S/C13H12N2O5/c1-19-11-4-7(3-8(6-16)12(11)20-2)9-5-10(13(17)18)15-14-9/h3-6H,1-2H3,(H,14,15)(H,17,18)
InChIKeyRERWDHAWXJXRKD-UHFFFAOYSA-N
MW276.25 g/mol
LogP1.60
Rot. Bonds5

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

3-(3-formyl-4,5-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid (PubChem CID 117442030) has the molecular formula C13H12N2O5 and a molecular weight of 276.25 g/mol. Its IUPAC name is 3-(3-formyl-4,5-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3-formyl-4,5-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid
PubChem CID117442030
Molecular FormulaC13H12N2O5
Molecular Weight276.25 g/mol
Exact Mass276.07
IUPAC Name3-(3-formyl-4,5-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCOc1cc(-c2cc(C(=O)O)[nH]n2)cc(C=O)c1OC
InChIInChI=1S/C13H12N2O5/c1-19-11-4-7(3-8(6-16)12(11)20-2)9-5-10(13(17)18)15-14-9/h3-6H,1-2H3,(H,14,15)(H,17,18)
InChIKeyRERWDHAWXJXRKD-UHFFFAOYSA-N
XLogP1.60
TPSA101.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-[3-(fluoromethyl)-4,5-dimethoxyphenyl]-1H-pyrazole-5-carboxylic acid
CID 117449674
3-[3-(1-fluoroethyl)-4,5-dimethoxyphenyl]-1H-pyrazole-5-carboxylic acid
CID 117474676
3-(4-methoxy-1-methylindol-6-yl)-1H-pyrazole-5-carboxylic acid
CID 117430716
3-(4-fluoro-3-methoxy-5-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117378382
3-(4-hydroxy-3-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 135658624
3-(2,3-dimethoxy-5,6-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117442260
3-(3-fluoro-5-methoxy-4-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117499988
3-(2,3-difluoro-5,6-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 117457469
3-(3-methoxy-5-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117336054
N-(benzenesulfonyl)-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 171617358
3-(3-tert-butyl-4-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 3521834
3-[3-(fluoromethyl)-4-methoxyphenyl]-1H-pyrazole-5-carboxylic acid
CID 117378384

Frequently Asked Questions

What is the IUPAC name of 3-(3-formyl-4,5-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-(3-formyl-4,5-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid (CID 117442030) is 3-(3-formyl-4,5-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(3-formyl-4,5-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(3-formyl-4,5-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid is COc1cc(-c2cc(C(=O)O)[nH]n2)cc(C=O)c1OC.
What is the InChIKey of 3-(3-formyl-4,5-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is RERWDHAWXJXRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5/c1-19-11-4-7(3-8(6-16)12(11)20-2)9-5-10(13(17)18)15-14-9/h3-6H,1-2H3,(H,14,15)(H,17,18).
What are the key properties of 3-(3-formyl-4,5-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid?
3-(3-formyl-4,5-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 276.25 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-formyl-4,5-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 117442030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).