5-[5-(4-ethoxyphenyl)-4,5-dihydro-3H-pyrazol-3-yl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

C17H20N4O4 — CID 91897250

IUPAC5-[5-(4-ethoxyphenyl)-4,5-dihydro-3H-pyrazol-3-yl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCCOc1ccc(C2CC(C3C(=O)N(C)C(=O)N(C)C3=O)N=N2)cc1
InChIInChI=1S/C17H20N4O4/c1-4-25-11-7-5-10(6-8-11)12-9-13(19-18-12)14-15(22)20(2)17(24)21(3)16(14)23/h5-8,12-14H,4,9H2,1-3H3
InChIKeyZYGJXDBRGIWLED-UHFFFAOYSA-N
MW344.37 g/mol
LogP2.02
Rot. Bonds4

About 5-[5-(4-ethoxyphenyl)-4,5-dihydro-3H-pyrazol-3-yl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

5-[5-(4-ethoxyphenyl)-4,5-dihydro-3H-pyrazol-3-yl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 91897250) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is 5-[5-(4-ethoxyphenyl)-4,5-dihydro-3H-pyrazol-3-yl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[5-(4-ethoxyphenyl)-4,5-dihydro-3H-pyrazol-3-yl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID91897250
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Name5-[5-(4-ethoxyphenyl)-4,5-dihydro-3H-pyrazol-3-yl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCCOc1ccc(C2CC(C3C(=O)N(C)C(=O)N(C)C3=O)N=N2)cc1
InChIInChI=1S/C17H20N4O4/c1-4-25-11-7-5-10(6-8-11)12-9-13(19-18-12)14-15(22)20(2)17(24)21(3)16(14)23/h5-8,12-14H,4,9H2,1-3H3
InChIKeyZYGJXDBRGIWLED-UHFFFAOYSA-N
XLogP2.02
TPSA91.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-ethoxyphenyl)-4,5-dihydro-3H-pyrazol-3-yl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[5-(4-ethoxyphenyl)-4,5-dihydro-3H-pyrazol-3-yl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (CID 91897250) is 5-[5-(4-ethoxyphenyl)-4,5-dihydro-3H-pyrazol-3-yl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[5-(4-ethoxyphenyl)-4,5-dihydro-3H-pyrazol-3-yl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[5-(4-ethoxyphenyl)-4,5-dihydro-3H-pyrazol-3-yl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is CCOc1ccc(C2CC(C3C(=O)N(C)C(=O)N(C)C3=O)N=N2)cc1.
What is the InChIKey of 5-[5-(4-ethoxyphenyl)-4,5-dihydro-3H-pyrazol-3-yl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is ZYGJXDBRGIWLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4/c1-4-25-11-7-5-10(6-8-11)12-9-13(19-18-12)14-15(22)20(2)17(24)21(3)16(14)23/h5-8,12-14H,4,9H2,1-3H3.
What are the key properties of 5-[5-(4-ethoxyphenyl)-4,5-dihydro-3H-pyrazol-3-yl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
5-[5-(4-ethoxyphenyl)-4,5-dihydro-3H-pyrazol-3-yl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 344.37 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-ethoxyphenyl)-4,5-dihydro-3H-pyrazol-3-yl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 91897250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).