8-(2-ethylpyrazol-3-yl)-7-(3-isocyanophenyl)-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine

C23H19N9 — CID 153433698

About 8-(2-ethylpyrazol-3-yl)-7-(3-isocyanophenyl)-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine

8-(2-ethylpyrazol-3-yl)-7-(3-isocyanophenyl)-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine (PubChem CID 153433698) has the molecular formula C23H19N9 and a molecular weight of 421.47 g/mol. Its IUPAC name is 8-(2-ethylpyrazol-3-yl)-7-(3-isocyanophenyl)-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine.

Molecular Properties

• Compound Name: 8-(2-ethylpyrazol-3-yl)-7-(3-isocyanophenyl)-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
• PubChem CID: 153433698
• Molecular Formula: C23H19N9
• Molecular Weight: 421.47 g/mol
• Exact Mass: 421.18
• IUPAC Name: 8-(2-ethylpyrazol-3-yl)-7-(3-isocyanophenyl)-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
• SMILES: [C-]#[N+]c1cccc(-c2nc(N)n3nc(Cc4ccccn4)nc3c2-c2ccnn2CC)c1
• InChI: InChI=1S/C23H19N9/c1-3-31-18(10-12-27-31)20-21(15-7-6-9-16(13-15)25-2)29-23(24)32-22(20)28-19(30-32)14-17-8-4-5-11-26-17/h4-13H,3,14H2,1H3,(H2,24,29)
• InChIKey: RCTTXNPWYPGNGE-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 104.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.47
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(2-ethylpyrazol-3-yl)-7-(3-isocyanophenyl)-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?

The IUPAC name of 8-(2-ethylpyrazol-3-yl)-7-(3-isocyanophenyl)-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine (CID 153433698) is 8-(2-ethylpyrazol-3-yl)-7-(3-isocyanophenyl)-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine.

What is the SMILES notation for 8-(2-ethylpyrazol-3-yl)-7-(3-isocyanophenyl)-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?

The canonical SMILES for 8-(2-ethylpyrazol-3-yl)-7-(3-isocyanophenyl)-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine is [C-]#[N+]c1cccc(-c2nc(N)n3nc(Cc4ccccn4)nc3c2-c2ccnn2CC)c1.

What is the InChIKey of 8-(2-ethylpyrazol-3-yl)-7-(3-isocyanophenyl)-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?

The InChIKey is RCTTXNPWYPGNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N9/c1-3-31-18(10-12-27-31)20-21(15-7-6-9-16(13-15)25-2)29-23(24)32-22(20)28-19(30-32)14-17-8-4-5-11-26-17/h4-13H,3,14H2,1H3,(H2,24,29).

What are the key properties of 8-(2-ethylpyrazol-3-yl)-7-(3-isocyanophenyl)-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?

8-(2-ethylpyrazol-3-yl)-7-(3-isocyanophenyl)-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine has a molecular weight of 421.47 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2-ethylpyrazol-3-yl)-7-(3-isocyanophenyl)-2-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine is sourced from PubChem (CID 153433698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).