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

C13H14N2O5 — CID 4209130

IUPAC3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCOc1cc(-c2cc(C(=O)O)[nH]n2)cc(OC)c1OC
InChIInChI=1S/C13H14N2O5/c1-18-10-4-7(5-11(19-2)12(10)20-3)8-6-9(13(16)17)15-14-8/h4-6H,1-3H3,(H,14,15)(H,16,17)
InChIKeyFYERHXVYCMXLAX-UHFFFAOYSA-N
MW278.26 g/mol
LogP1.80
Rot. Bonds5

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

3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxylic acid (PubChem CID 4209130) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is 3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxylic acid
PubChem CID4209130
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCOc1cc(-c2cc(C(=O)O)[nH]n2)cc(OC)c1OC
InChIInChI=1S/C13H14N2O5/c1-18-10-4-7(5-11(19-2)12(10)20-3)8-6-9(13(16)17)15-14-8/h4-6H,1-3H3,(H,14,15)(H,16,17)
InChIKeyFYERHXVYCMXLAX-UHFFFAOYSA-N
XLogP1.80
TPSA93.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxylic acid (CID 4209130) is 3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxylic acid is COc1cc(-c2cc(C(=O)O)[nH]n2)cc(OC)c1OC.
What is the InChIKey of 3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is FYERHXVYCMXLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5/c1-18-10-4-7(5-11(19-2)12(10)20-3)8-6-9(13(16)17)15-14-8/h4-6H,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxylic acid?
3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 278.26 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 4209130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).