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

C13H14N2O3 — CID 82479315

IUPAC3-oxo-5-(2,4,5-trimethylphenyl)-1,2-dihydropyrazole-4-carboxylic acid
SMILESCc1cc(C)c(-c2[nH][nH]c(=O)c2C(=O)O)cc1C
InChIInChI=1S/C13H14N2O3/c1-6-4-8(3)9(5-7(6)2)11-10(13(17)18)12(16)15-14-11/h4-5H,1-3H3,(H,17,18)(H2,14,15,16)
InChIKeyRYYXADHZZAAUSF-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.99
Rot. Bonds2

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

3-oxo-5-(2,4,5-trimethylphenyl)-1,2-dihydropyrazole-4-carboxylic acid (PubChem CID 82479315) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 3-oxo-5-(2,4,5-trimethylphenyl)-1,2-dihydropyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-oxo-5-(2,4,5-trimethylphenyl)-1,2-dihydropyrazole-4-carboxylic acid
PubChem CID82479315
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name3-oxo-5-(2,4,5-trimethylphenyl)-1,2-dihydropyrazole-4-carboxylic acid
SMILESCc1cc(C)c(-c2[nH][nH]c(=O)c2C(=O)O)cc1C
InChIInChI=1S/C13H14N2O3/c1-6-4-8(3)9(5-7(6)2)11-10(13(17)18)12(16)15-14-11/h4-5H,1-3H3,(H,17,18)(H2,14,15,16)
InChIKeyRYYXADHZZAAUSF-UHFFFAOYSA-N
XLogP1.99
TPSA85.95 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-5-(2,4,5-trimethylphenyl)-1,2-dihydropyrazole-4-carboxylic acid?
The IUPAC name of 3-oxo-5-(2,4,5-trimethylphenyl)-1,2-dihydropyrazole-4-carboxylic acid (CID 82479315) is 3-oxo-5-(2,4,5-trimethylphenyl)-1,2-dihydropyrazole-4-carboxylic acid.
What is the SMILES notation for 3-oxo-5-(2,4,5-trimethylphenyl)-1,2-dihydropyrazole-4-carboxylic acid?
The canonical SMILES for 3-oxo-5-(2,4,5-trimethylphenyl)-1,2-dihydropyrazole-4-carboxylic acid is Cc1cc(C)c(-c2[nH][nH]c(=O)c2C(=O)O)cc1C.
What is the InChIKey of 3-oxo-5-(2,4,5-trimethylphenyl)-1,2-dihydropyrazole-4-carboxylic acid?
The InChIKey is RYYXADHZZAAUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-6-4-8(3)9(5-7(6)2)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-oxo-5-(2,4,5-trimethylphenyl)-1,2-dihydropyrazole-4-carboxylic acid?
3-oxo-5-(2,4,5-trimethylphenyl)-1,2-dihydropyrazole-4-carboxylic acid has a molecular weight of 246.27 g/mol, XLogP of 1.99, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-5-(2,4,5-trimethylphenyl)-1,2-dihydropyrazole-4-carboxylic acid is sourced from PubChem (CID 82479315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).