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

C13H14N2O5 — CID 98021526

IUPAC4-(2,5-dimethoxy-4-methylphenyl)-5-oxo-1,2-dihydropyrazole-3-carboxylic acid
SMILESCOc1cc(-c2c(C(=O)O)[nH][nH]c2=O)c(OC)cc1C
InChIInChI=1S/C13H14N2O5/c1-6-4-9(20-3)7(5-8(6)19-2)10-11(13(17)18)14-15-12(10)16/h4-5H,1-3H3,(H,17,18)(H2,14,15,16)
InChIKeyDURTVQGVMLUIFH-UHFFFAOYSA-N
MW278.26 g/mol
LogP1.39
Rot. Bonds4

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

4-(2,5-dimethoxy-4-methylphenyl)-5-oxo-1,2-dihydropyrazole-3-carboxylic acid (PubChem CID 98021526) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is 4-(2,5-dimethoxy-4-methylphenyl)-5-oxo-1,2-dihydropyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-(2,5-dimethoxy-4-methylphenyl)-5-oxo-1,2-dihydropyrazole-3-carboxylic acid
PubChem CID98021526
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name4-(2,5-dimethoxy-4-methylphenyl)-5-oxo-1,2-dihydropyrazole-3-carboxylic acid
SMILESCOc1cc(-c2c(C(=O)O)[nH][nH]c2=O)c(OC)cc1C
InChIInChI=1S/C13H14N2O5/c1-6-4-9(20-3)7(5-8(6)19-2)10-11(13(17)18)14-15-12(10)16/h4-5H,1-3H3,(H,17,18)(H2,14,15,16)
InChIKeyDURTVQGVMLUIFH-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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Related Compounds

3-(4,5-dimethoxy-2-methylphenyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid
CID 98021533
3-amino-4-(2-methoxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
CID 82485021
ethane;4-methoxy-2,5-dimethylbenzoic acid
CID 145075043
3-(2,5-dimethoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117411973
2-(2,5-dimethoxy-4-methylphenyl)-5-methyl-1,3-oxazole-4-carboxylic acid
CID 98020627
4-bromo-3-(4-methoxy-2,5-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
CID 116858182
1,4-dimethoxy-2,5-dimethylbenzene;dihydrochloride
CID 172845974
3-(2,4,5-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid
CID 79324954
3-(4-methoxy-2,5-dimethylphenyl)prop-2-ynoic acid
CID 82076876
ethane;1-methoxy-2,4,5-trimethylbenzene
CID 143418687
3-(2-methoxy-4-methylphenyl)-1H-pyrrole-2-carboxylic acid
CID 82390669
(4-methoxy-2,5-dimethylphenyl)-piperazin-1-ylmethanone
CID 82131195

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethoxy-4-methylphenyl)-5-oxo-1,2-dihydropyrazole-3-carboxylic acid?
The IUPAC name of 4-(2,5-dimethoxy-4-methylphenyl)-5-oxo-1,2-dihydropyrazole-3-carboxylic acid (CID 98021526) is 4-(2,5-dimethoxy-4-methylphenyl)-5-oxo-1,2-dihydropyrazole-3-carboxylic acid.
What is the SMILES notation for 4-(2,5-dimethoxy-4-methylphenyl)-5-oxo-1,2-dihydropyrazole-3-carboxylic acid?
The canonical SMILES for 4-(2,5-dimethoxy-4-methylphenyl)-5-oxo-1,2-dihydropyrazole-3-carboxylic acid is COc1cc(-c2c(C(=O)O)[nH][nH]c2=O)c(OC)cc1C.
What is the InChIKey of 4-(2,5-dimethoxy-4-methylphenyl)-5-oxo-1,2-dihydropyrazole-3-carboxylic acid?
The InChIKey is DURTVQGVMLUIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5/c1-6-4-9(20-3)7(5-8(6)19-2)10-11(13(17)18)14-15-12(10)16/h4-5H,1-3H3,(H,17,18)(H2,14,15,16).
What are the key properties of 4-(2,5-dimethoxy-4-methylphenyl)-5-oxo-1,2-dihydropyrazole-3-carboxylic acid?
4-(2,5-dimethoxy-4-methylphenyl)-5-oxo-1,2-dihydropyrazole-3-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 4-(2,5-dimethoxy-4-methylphenyl)-5-oxo-1,2-dihydropyrazole-3-carboxylic acid is sourced from PubChem (CID 98021526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).