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

C18H19N7O — CID 135436346

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

(E)-2-[4-amino-6-(3,5,5-trimethyl-4H-pyrazol-1-yl)-1,3,5-triazin-2-yl]-3-(2-hydroxyphenyl)prop-2-enenitrile (PubChem CID 135436346) has the molecular formula C18H19N7O and a molecular weight of 349.40 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-hydroxyphenyl)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-hydroxyphenyl)prop-2-enenitrile
• PubChem CID: 135436346
• Molecular Formula: C18H19N7O
• Molecular Weight: 349.40 g/mol
• Exact Mass: 349.17
• IUPAC Name: (E)-2-[4-amino-6-(3,5,5-trimethyl-4H-pyrazol-1-yl)-1,3,5-triazin-2-yl]-3-(2-hydroxyphenyl)prop-2-enenitrile
• SMILES: CC1=NN(c2nc(N)nc(/C(C#N)=C/c3ccccc3O)n2)C(C)(C)C1
• InChI: InChI=1S/C18H19N7O/c1-11-9-18(2,3)25(24-11)17-22-15(21-16(20)23-17)13(10-19)8-12-6-4-5-7-14(12)26/h4-8,26H,9H2,1-3H3,(H2,20,21,22,23)/b13-8+
• InChIKey: MKHOORUZOBBWIC-MDWZMJQESA-N
• XLogP: 2.59
• TPSA: 124.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	349.40
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-hydroxyphenyl)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-hydroxyphenyl)prop-2-enenitrile (CID 135436346) is (E)-2-[4-amino-6-(3,5,5-trimethyl-4H-pyrazol-1-yl)-1,3,5-triazin-2-yl]-3-(2-hydroxyphenyl)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-hydroxyphenyl)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-hydroxyphenyl)prop-2-enenitrile is CC1=NN(c2nc(N)nc(/C(C#N)=C/c3ccccc3O)n2)C(C)(C)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-hydroxyphenyl)prop-2-enenitrile?

The InChIKey is MKHOORUZOBBWIC-MDWZMJQESA-N. The full InChI is InChI=1S/C18H19N7O/c1-11-9-18(2,3)25(24-11)17-22-15(21-16(20)23-17)13(10-19)8-12-6-4-5-7-14(12)26/h4-8,26H,9H2,1-3H3,(H2,20,21,22,23)/b13-8+.

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-hydroxyphenyl)prop-2-enenitrile?

(E)-2-[4-amino-6-(3,5,5-trimethyl-4H-pyrazol-1-yl)-1,3,5-triazin-2-yl]-3-(2-hydroxyphenyl)prop-2-enenitrile has a molecular weight of 349.40 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 8 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-hydroxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 135436346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).