(E)-2-[4-amino-6-(3,5,5-trimethyl-4H-pyrazol-1-yl)-1,3,5-triazin-2-yl]-3-(2-hydroxy-4-methoxyphenyl)prop-2-enenitrile

C19H21N7O2 — CID 135436347

About (E)-2-[4-amino-6-(3,5,5-trimethyl-4H-pyrazol-1-yl)-1,3,5-triazin-2-yl]-3-(2-hydroxy-4-methoxyphenyl)prop-2-enenitrile

(E)-2-[4-amino-6-(3,5,5-trimethyl-4H-pyrazol-1-yl)-1,3,5-triazin-2-yl]-3-(2-hydroxy-4-methoxyphenyl)prop-2-enenitrile (PubChem CID 135436347) has the molecular formula C19H21N7O2 and a molecular weight of 379.42 g/mol. Its IUPAC name is (E)-2-[4-amino-6-(3,5,5-trimethyl-4H-pyrazol-1-yl)-1,3,5-triazin-2-yl]-3-(2-hydroxy-4-methoxyphenyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-[4-amino-6-(3,5,5-trimethyl-4H-pyrazol-1-yl)-1,3,5-triazin-2-yl]-3-(2-hydroxy-4-methoxyphenyl)prop-2-enenitrile
• PubChem CID: 135436347
• Molecular Formula: C19H21N7O2
• Molecular Weight: 379.42 g/mol
• Exact Mass: 379.18
• IUPAC Name: (E)-2-[4-amino-6-(3,5,5-trimethyl-4H-pyrazol-1-yl)-1,3,5-triazin-2-yl]-3-(2-hydroxy-4-methoxyphenyl)prop-2-enenitrile
• SMILES: COc1ccc(/C=C(\C#N)c2nc(N)nc(N3N=C(C)CC3(C)C)n2)c(O)c1
• InChI: InChI=1S/C19H21N7O2/c1-11-9-19(2,3)26(25-11)18-23-16(22-17(21)24-18)13(10-20)7-12-5-6-14(28-4)8-15(12)27/h5-8,27H,9H2,1-4H3,(H2,21,22,23,24)/b13-7+
• InChIKey: GEYSZRZVHOTDTK-NTUHNPAUSA-N
• XLogP: 2.60
• TPSA: 133.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.42
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-[4-amino-6-(3,5,5-trimethyl-4H-pyrazol-1-yl)-1,3,5-triazin-2-yl]-3-(2-hydroxy-4-methoxyphenyl)prop-2-enenitrile?

The IUPAC name of (E)-2-[4-amino-6-(3,5,5-trimethyl-4H-pyrazol-1-yl)-1,3,5-triazin-2-yl]-3-(2-hydroxy-4-methoxyphenyl)prop-2-enenitrile (CID 135436347) is (E)-2-[4-amino-6-(3,5,5-trimethyl-4H-pyrazol-1-yl)-1,3,5-triazin-2-yl]-3-(2-hydroxy-4-methoxyphenyl)prop-2-enenitrile.

What is the SMILES notation for (E)-2-[4-amino-6-(3,5,5-trimethyl-4H-pyrazol-1-yl)-1,3,5-triazin-2-yl]-3-(2-hydroxy-4-methoxyphenyl)prop-2-enenitrile?

The canonical SMILES for (E)-2-[4-amino-6-(3,5,5-trimethyl-4H-pyrazol-1-yl)-1,3,5-triazin-2-yl]-3-(2-hydroxy-4-methoxyphenyl)prop-2-enenitrile is COc1ccc(/C=C(\C#N)c2nc(N)nc(N3N=C(C)CC3(C)C)n2)c(O)c1.

What is the InChIKey of (E)-2-[4-amino-6-(3,5,5-trimethyl-4H-pyrazol-1-yl)-1,3,5-triazin-2-yl]-3-(2-hydroxy-4-methoxyphenyl)prop-2-enenitrile?

The InChIKey is GEYSZRZVHOTDTK-NTUHNPAUSA-N. The full InChI is InChI=1S/C19H21N7O2/c1-11-9-19(2,3)26(25-11)18-23-16(22-17(21)24-18)13(10-20)7-12-5-6-14(28-4)8-15(12)27/h5-8,27H,9H2,1-4H3,(H2,21,22,23,24)/b13-7+.

What are the key properties of (E)-2-[4-amino-6-(3,5,5-trimethyl-4H-pyrazol-1-yl)-1,3,5-triazin-2-yl]-3-(2-hydroxy-4-methoxyphenyl)prop-2-enenitrile?

(E)-2-[4-amino-6-(3,5,5-trimethyl-4H-pyrazol-1-yl)-1,3,5-triazin-2-yl]-3-(2-hydroxy-4-methoxyphenyl)prop-2-enenitrile has a molecular weight of 379.42 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[4-amino-6-(3,5,5-trimethyl-4H-pyrazol-1-yl)-1,3,5-triazin-2-yl]-3-(2-hydroxy-4-methoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 135436347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).