5-[[3-(2,5-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-1,3-diazinane-2,4,6-trione

C22H20N4O5 — CID 46872458

IUPAC5-[[3-(2,5-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(OC)c(-c2nn(-c3ccccc3)cc2CC2C(=O)NC(=O)NC2=O)c1
InChIInChI=1S/C22H20N4O5/c1-30-15-8-9-18(31-2)16(11-15)19-13(10-17-20(27)23-22(29)24-21(17)28)12-26(25-19)14-6-4-3-5-7-14/h3-9,11-12,17H,10H2,1-2H3,(H2,23,24,27,28,29)
InChIKeyRYAXYAQSVIIEHH-UHFFFAOYSA-N
MW420.43 g/mol
LogP2.08
Rot. Bonds6

About 5-[[3-(2,5-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-1,3-diazinane-2,4,6-trione

5-[[3-(2,5-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-1,3-diazinane-2,4,6-trione (PubChem CID 46872458) has the molecular formula C22H20N4O5 and a molecular weight of 420.43 g/mol. Its IUPAC name is 5-[[3-(2,5-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[3-(2,5-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-1,3-diazinane-2,4,6-trione
PubChem CID46872458
Molecular FormulaC22H20N4O5
Molecular Weight420.43 g/mol
Exact Mass420.14
IUPAC Name5-[[3-(2,5-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(OC)c(-c2nn(-c3ccccc3)cc2CC2C(=O)NC(=O)NC2=O)c1
InChIInChI=1S/C22H20N4O5/c1-30-15-8-9-18(31-2)16(11-15)19-13(10-17-20(27)23-22(29)24-21(17)28)12-26(25-19)14-6-4-3-5-7-14/h3-9,11-12,17H,10H2,1-2H3,(H2,23,24,27,28,29)
InChIKeyRYAXYAQSVIIEHH-UHFFFAOYSA-N
XLogP2.08
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[[3-(2,5-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[3-(2,5-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-1,3-diazinane-2,4,6-trione (CID 46872458) is 5-[[3-(2,5-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[3-(2,5-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[3-(2,5-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-1,3-diazinane-2,4,6-trione is COc1ccc(OC)c(-c2nn(-c3ccccc3)cc2CC2C(=O)NC(=O)NC2=O)c1.
What is the InChIKey of 5-[[3-(2,5-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is RYAXYAQSVIIEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O5/c1-30-15-8-9-18(31-2)16(11-15)19-13(10-17-20(27)23-22(29)24-21(17)28)12-26(25-19)14-6-4-3-5-7-14/h3-9,11-12,17H,10H2,1-2H3,(H2,23,24,27,28,29).
What are the key properties of 5-[[3-(2,5-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-1,3-diazinane-2,4,6-trione?
5-[[3-(2,5-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 420.43 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(2,5-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 46872458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).