4-(1-ethyl-3-methylpyrazol-4-yl)-3-[3-(4-nitropyrazol-1-yl)propanoylamino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

C21H19F3N8O4S — CID 19555688

About 4-(1-ethyl-3-methylpyrazol-4-yl)-3-[3-(4-nitropyrazol-1-yl)propanoylamino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

4-(1-ethyl-3-methylpyrazol-4-yl)-3-[3-(4-nitropyrazol-1-yl)propanoylamino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19555688) has the molecular formula C21H19F3N8O4S and a molecular weight of 536.50 g/mol. Its IUPAC name is 4-(1-ethyl-3-methylpyrazol-4-yl)-3-[3-(4-nitropyrazol-1-yl)propanoylamino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-(1-ethyl-3-methylpyrazol-4-yl)-3-[3-(4-nitropyrazol-1-yl)propanoylamino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19555688
• Molecular Formula: C21H19F3N8O4S
• Molecular Weight: 536.50 g/mol
• Exact Mass: 536.12
• IUPAC Name: 4-(1-ethyl-3-methylpyrazol-4-yl)-3-[3-(4-nitropyrazol-1-yl)propanoylamino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: CCn1cc(-c2cc(C(F)(F)F)nc3sc(C(N)=O)c(NC(=O)CCn4cc([N+](=O)[O-])cn4)c23)c(C)n1
• InChI: InChI=1S/C21H19F3N8O4S/c1-3-30-9-13(10(2)29-30)12-6-14(21(22,23)24)27-20-16(12)17(18(37-20)19(25)34)28-15(33)4-5-31-8-11(7-26-31)32(35)36/h6-9H,3-5H2,1-2H3,(H2,25,34)(H,28,33)
• InChIKey: CVSHGSFEGXRMST-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 163.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.50
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(1-ethyl-3-methylpyrazol-4-yl)-3-[3-(4-nitropyrazol-1-yl)propanoylamino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 4-(1-ethyl-3-methylpyrazol-4-yl)-3-[3-(4-nitropyrazol-1-yl)propanoylamino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 19555688) is 4-(1-ethyl-3-methylpyrazol-4-yl)-3-[3-(4-nitropyrazol-1-yl)propanoylamino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 4-(1-ethyl-3-methylpyrazol-4-yl)-3-[3-(4-nitropyrazol-1-yl)propanoylamino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 4-(1-ethyl-3-methylpyrazol-4-yl)-3-[3-(4-nitropyrazol-1-yl)propanoylamino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is CCn1cc(-c2cc(C(F)(F)F)nc3sc(C(N)=O)c(NC(=O)CCn4cc([N+](=O)[O-])cn4)c23)c(C)n1.

What is the InChIKey of 4-(1-ethyl-3-methylpyrazol-4-yl)-3-[3-(4-nitropyrazol-1-yl)propanoylamino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is CVSHGSFEGXRMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N8O4S/c1-3-30-9-13(10(2)29-30)12-6-14(21(22,23)24)27-20-16(12)17(18(37-20)19(25)34)28-15(33)4-5-31-8-11(7-26-31)32(35)36/h6-9H,3-5H2,1-2H3,(H2,25,34)(H,28,33).

What are the key properties of 4-(1-ethyl-3-methylpyrazol-4-yl)-3-[3-(4-nitropyrazol-1-yl)propanoylamino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

4-(1-ethyl-3-methylpyrazol-4-yl)-3-[3-(4-nitropyrazol-1-yl)propanoylamino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 536.50 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-ethyl-3-methylpyrazol-4-yl)-3-[3-(4-nitropyrazol-1-yl)propanoylamino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19555688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).