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

C13H14N2O4 — CID 82485463

IUPAC3-oxo-5-(4-propan-2-yloxyphenyl)-1,2-dihydropyrazole-4-carboxylic acid
SMILESCC(C)Oc1ccc(-c2[nH][nH]c(=O)c2C(=O)O)cc1
InChIInChI=1S/C13H14N2O4/c1-7(2)19-9-5-3-8(4-6-9)11-10(13(17)18)12(16)15-14-11/h3-7H,1-2H3,(H,17,18)(H2,14,15,16)
InChIKeyFSBWPIRUHYJOIT-UHFFFAOYSA-N
MW262.27 g/mol
LogP1.86
Rot. Bonds4

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

3-oxo-5-(4-propan-2-yloxyphenyl)-1,2-dihydropyrazole-4-carboxylic acid (PubChem CID 82485463) has the molecular formula C13H14N2O4 and a molecular weight of 262.27 g/mol. Its IUPAC name is 3-oxo-5-(4-propan-2-yloxyphenyl)-1,2-dihydropyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-oxo-5-(4-propan-2-yloxyphenyl)-1,2-dihydropyrazole-4-carboxylic acid
PubChem CID82485463
Molecular FormulaC13H14N2O4
Molecular Weight262.27 g/mol
Exact Mass262.10
IUPAC Name3-oxo-5-(4-propan-2-yloxyphenyl)-1,2-dihydropyrazole-4-carboxylic acid
SMILESCC(C)Oc1ccc(-c2[nH][nH]c(=O)c2C(=O)O)cc1
InChIInChI=1S/C13H14N2O4/c1-7(2)19-9-5-3-8(4-6-9)11-10(13(17)18)12(16)15-14-11/h3-7H,1-2H3,(H,17,18)(H2,14,15,16)
InChIKeyFSBWPIRUHYJOIT-UHFFFAOYSA-N
XLogP1.86
TPSA95.18 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-propan-2-yloxyphenyl)thiophene-2-carboxylic acid
CID 28941882
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CID 82446124
3-(4-propan-2-yloxyphenyl)pyrazine-2-carboxylic acid
CID 82483342
3,5-diethyl-6-(4-propan-2-yloxyphenyl)imidazo[2,1-b][1,3]thiazole-2-carboxylic acid
CID 82035646
3-(ethylaminomethyl)-6-(4-propan-2-yloxyphenyl)-1H-pyridin-2-one
CID 82517876
2,4-dioxo-1-(4-propan-2-yloxyphenyl)pyrimidine-5-carboxylic acid
CID 79874433
2-(4-propan-2-yloxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 60916803
2-(4-propan-2-yloxyphenyl)pyridine-3-carboxylic acid
CID 82089202
3-[5-oxo-3-(4-propan-2-yloxyphenyl)-4H-1,2,4-triazin-6-yl]propanoic acid
CID 135871624
2-oxo-2-(4-propan-2-yloxyphenyl)acetamide
CID 116924444
4-(4-propan-2-yloxybenzoyl)oxybenzoic acid
CID 54854478
1-methyl-3-(4-propan-2-yloxyphenyl)pyrazole-4-carboxylic acid
CID 43324425

Frequently Asked Questions

What is the IUPAC name of 3-oxo-5-(4-propan-2-yloxyphenyl)-1,2-dihydropyrazole-4-carboxylic acid?
The IUPAC name of 3-oxo-5-(4-propan-2-yloxyphenyl)-1,2-dihydropyrazole-4-carboxylic acid (CID 82485463) is 3-oxo-5-(4-propan-2-yloxyphenyl)-1,2-dihydropyrazole-4-carboxylic acid.
What is the SMILES notation for 3-oxo-5-(4-propan-2-yloxyphenyl)-1,2-dihydropyrazole-4-carboxylic acid?
The canonical SMILES for 3-oxo-5-(4-propan-2-yloxyphenyl)-1,2-dihydropyrazole-4-carboxylic acid is CC(C)Oc1ccc(-c2[nH][nH]c(=O)c2C(=O)O)cc1.
What is the InChIKey of 3-oxo-5-(4-propan-2-yloxyphenyl)-1,2-dihydropyrazole-4-carboxylic acid?
The InChIKey is FSBWPIRUHYJOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-7(2)19-9-5-3-8(4-6-9)11-10(13(17)18)12(16)15-14-11/h3-7H,1-2H3,(H,17,18)(H2,14,15,16).
What are the key properties of 3-oxo-5-(4-propan-2-yloxyphenyl)-1,2-dihydropyrazole-4-carboxylic acid?
3-oxo-5-(4-propan-2-yloxyphenyl)-1,2-dihydropyrazole-4-carboxylic acid has a molecular weight of 262.27 g/mol, XLogP of 1.86, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-5-(4-propan-2-yloxyphenyl)-1,2-dihydropyrazole-4-carboxylic acid is sourced from PubChem (CID 82485463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).