2-[3-(2-hydroxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-1H-imidazole-4,5-dione

C13H12N4O3 — CID 10989389

IUPAC2-[3-(2-hydroxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-1H-imidazole-4,5-dione
SMILESCC1=NN(C2=NC(=O)C(=O)N2)C(c2ccccc2O)C1
InChIInChI=1S/C13H12N4O3/c1-7-6-9(8-4-2-3-5-10(8)18)17(16-7)13-14-11(19)12(20)15-13/h2-5,9,18H,6H2,1H3,(H,14,15,19,20)
InChIKeyOCAFPOPUEMENCT-UHFFFAOYSA-N
MW272.26 g/mol
LogP0.53
Rot. Bonds1

About 2-[3-(2-hydroxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-1H-imidazole-4,5-dione

2-[3-(2-hydroxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-1H-imidazole-4,5-dione (PubChem CID 10989389) has the molecular formula C13H12N4O3 and a molecular weight of 272.26 g/mol. Its IUPAC name is 2-[3-(2-hydroxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-1H-imidazole-4,5-dione.

Molecular Properties

Compound Name2-[3-(2-hydroxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-1H-imidazole-4,5-dione
PubChem CID10989389
Molecular FormulaC13H12N4O3
Molecular Weight272.26 g/mol
Exact Mass272.09
IUPAC Name2-[3-(2-hydroxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-1H-imidazole-4,5-dione
SMILESCC1=NN(C2=NC(=O)C(=O)N2)C(c2ccccc2O)C1
InChIInChI=1S/C13H12N4O3/c1-7-6-9(8-4-2-3-5-10(8)18)17(16-7)13-14-11(19)12(20)15-13/h2-5,9,18H,6H2,1H3,(H,14,15,19,20)
InChIKeyOCAFPOPUEMENCT-UHFFFAOYSA-N
XLogP0.53
TPSA94.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-hydroxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-1H-imidazole-4,5-dione?
The IUPAC name of 2-[3-(2-hydroxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-1H-imidazole-4,5-dione (CID 10989389) is 2-[3-(2-hydroxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-1H-imidazole-4,5-dione.
What is the SMILES notation for 2-[3-(2-hydroxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-1H-imidazole-4,5-dione?
The canonical SMILES for 2-[3-(2-hydroxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-1H-imidazole-4,5-dione is CC1=NN(C2=NC(=O)C(=O)N2)C(c2ccccc2O)C1.
What is the InChIKey of 2-[3-(2-hydroxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-1H-imidazole-4,5-dione?
The InChIKey is OCAFPOPUEMENCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O3/c1-7-6-9(8-4-2-3-5-10(8)18)17(16-7)13-14-11(19)12(20)15-13/h2-5,9,18H,6H2,1H3,(H,14,15,19,20).
What are the key properties of 2-[3-(2-hydroxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-1H-imidazole-4,5-dione?
2-[3-(2-hydroxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-1H-imidazole-4,5-dione has a molecular weight of 272.26 g/mol, XLogP of 0.53, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-hydroxyphenyl)-5-methyl-3,4-dihydropyrazol-2-yl]-1H-imidazole-4,5-dione is sourced from PubChem (CID 10989389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).