2-isothiocyanato-7-(1-methylpyrazol-4-yl)-1,5-naphthyridine;7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-amine

C25H20N10S — CID 160756166

About 2-isothiocyanato-7-(1-methylpyrazol-4-yl)-1,5-naphthyridine;7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-amine

2-isothiocyanato-7-(1-methylpyrazol-4-yl)-1,5-naphthyridine;7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-amine (PubChem CID 160756166) has the molecular formula C25H20N10S and a molecular weight of 492.57 g/mol. Its IUPAC name is 2-isothiocyanato-7-(1-methylpyrazol-4-yl)-1,5-naphthyridine;7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-amine.

Molecular Properties

• Compound Name: 2-isothiocyanato-7-(1-methylpyrazol-4-yl)-1,5-naphthyridine;7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-amine
• PubChem CID: 160756166
• Molecular Formula: C25H20N10S
• Molecular Weight: 492.57 g/mol
• Exact Mass: 492.16
• IUPAC Name: 2-isothiocyanato-7-(1-methylpyrazol-4-yl)-1,5-naphthyridine;7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-amine
• SMILES: Cn1cc(-c2cnc3ccc(N)nc3c2)cn1.Cn1cc(-c2cnc3ccc(N=C=S)nc3c2)cn1
• InChI: InChI=1S/C13H9N5S.C12H11N5/c1-18-7-10(6-16-18)9-4-12-11(14-5-9)2-3-13(17-12)15-8-19;1-17-7-9(6-15-17)8-4-11-10(14-5-8)2-3-12(13)16-11/h2-7H,1H3;2-7H,1H3,(H2,13,16)
• InChIKey: RXLQXHYEAJJAFU-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 125.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.57
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-isothiocyanato-7-(1-methylpyrazol-4-yl)-1,5-naphthyridine;7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-amine?

The IUPAC name of 2-isothiocyanato-7-(1-methylpyrazol-4-yl)-1,5-naphthyridine;7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-amine (CID 160756166) is 2-isothiocyanato-7-(1-methylpyrazol-4-yl)-1,5-naphthyridine;7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-amine.

What is the SMILES notation for 2-isothiocyanato-7-(1-methylpyrazol-4-yl)-1,5-naphthyridine;7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-amine?

The canonical SMILES for 2-isothiocyanato-7-(1-methylpyrazol-4-yl)-1,5-naphthyridine;7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-amine is Cn1cc(-c2cnc3ccc(N)nc3c2)cn1.Cn1cc(-c2cnc3ccc(N=C=S)nc3c2)cn1.

What is the InChIKey of 2-isothiocyanato-7-(1-methylpyrazol-4-yl)-1,5-naphthyridine;7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-amine?

The InChIKey is RXLQXHYEAJJAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N5S.C12H11N5/c1-18-7-10(6-16-18)9-4-12-11(14-5-9)2-3-13(17-12)15-8-19;1-17-7-9(6-15-17)8-4-11-10(14-5-8)2-3-12(13)16-11/h2-7H,1H3;2-7H,1H3,(H2,13,16).

What are the key properties of 2-isothiocyanato-7-(1-methylpyrazol-4-yl)-1,5-naphthyridine;7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-amine?

2-isothiocyanato-7-(1-methylpyrazol-4-yl)-1,5-naphthyridine;7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-amine has a molecular weight of 492.57 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-isothiocyanato-7-(1-methylpyrazol-4-yl)-1,5-naphthyridine;7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-amine is sourced from PubChem (CID 160756166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).