3-(4,5-dimethoxy-2-methylphenyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid

C13H14N2O5 — CID 98021533

IUPAC3-(4,5-dimethoxy-2-methylphenyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid
SMILESCOc1cc(C)c(-c2[nH][nH]c(=O)c2C(=O)O)cc1OC
InChIInChI=1S/C13H14N2O5/c1-6-4-8(19-2)9(20-3)5-7(6)11-10(13(17)18)12(16)15-14-11/h4-5H,1-3H3,(H,17,18)(H2,14,15,16)
InChIKeyIQSRCBIMYRKPHH-UHFFFAOYSA-N
MW278.26 g/mol
LogP1.39
Rot. Bonds4

About 3-(4,5-dimethoxy-2-methylphenyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid

3-(4,5-dimethoxy-2-methylphenyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid (PubChem CID 98021533) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is 3-(4,5-dimethoxy-2-methylphenyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(4,5-dimethoxy-2-methylphenyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid
PubChem CID98021533
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name3-(4,5-dimethoxy-2-methylphenyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid
SMILESCOc1cc(C)c(-c2[nH][nH]c(=O)c2C(=O)O)cc1OC
InChIInChI=1S/C13H14N2O5/c1-6-4-8(19-2)9(20-3)5-7(6)11-10(13(17)18)12(16)15-14-11/h4-5H,1-3H3,(H,17,18)(H2,14,15,16)
InChIKeyIQSRCBIMYRKPHH-UHFFFAOYSA-N
XLogP1.39
TPSA104.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dimethoxy-2-methylphenyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid?
The IUPAC name of 3-(4,5-dimethoxy-2-methylphenyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid (CID 98021533) is 3-(4,5-dimethoxy-2-methylphenyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid.
What is the SMILES notation for 3-(4,5-dimethoxy-2-methylphenyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid?
The canonical SMILES for 3-(4,5-dimethoxy-2-methylphenyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid is COc1cc(C)c(-c2[nH][nH]c(=O)c2C(=O)O)cc1OC.
What is the InChIKey of 3-(4,5-dimethoxy-2-methylphenyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid?
The InChIKey is IQSRCBIMYRKPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5/c1-6-4-8(19-2)9(20-3)5-7(6)11-10(13(17)18)12(16)15-14-11/h4-5H,1-3H3,(H,17,18)(H2,14,15,16).
What are the key properties of 3-(4,5-dimethoxy-2-methylphenyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid?
3-(4,5-dimethoxy-2-methylphenyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid has a molecular weight of 278.26 g/mol, XLogP of 1.39, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dimethoxy-2-methylphenyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid is sourced from PubChem (CID 98021533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).