3-[(4-bromo-5-nitro-1H-pyrazole-3-carbonyl)amino]-4-(1-ethyl-5-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

C19H14BrF3N8O4S — CID 135803494

About 3-[(4-bromo-5-nitro-1H-pyrazole-3-carbonyl)amino]-4-(1-ethyl-5-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

3-[(4-bromo-5-nitro-1H-pyrazole-3-carbonyl)amino]-4-(1-ethyl-5-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 135803494) has the molecular formula C19H14BrF3N8O4S and a molecular weight of 587.34 g/mol. Its IUPAC name is 3-[(4-bromo-5-nitro-1H-pyrazole-3-carbonyl)amino]-4-(1-ethyl-5-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[(4-bromo-5-nitro-1H-pyrazole-3-carbonyl)amino]-4-(1-ethyl-5-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 135803494
• Molecular Formula: C19H14BrF3N8O4S
• Molecular Weight: 587.34 g/mol
• Exact Mass: 586.00
• IUPAC Name: 3-[(4-bromo-5-nitro-1H-pyrazole-3-carbonyl)amino]-4-(1-ethyl-5-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: CCn1ncc(-c2cc(C(F)(F)F)nc3sc(C(N)=O)c(NC(=O)c4n[nH]c([N+](=O)[O-])c4Br)c23)c1C
• InChI: InChI=1S/C19H14BrF3N8O4S/c1-3-30-6(2)8(5-25-30)7-4-9(19(21,22)23)26-18-10(7)12(14(36-18)15(24)32)27-17(33)13-11(20)16(29-28-13)31(34)35/h4-5H,3H2,1-2H3,(H2,24,32)(H,27,33)(H,28,29)
• InChIKey: WDAAMWTWJHPBBB-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 174.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.34
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 3-[(4-bromo-5-nitro-1H-pyrazole-3-carbonyl)amino]-4-(1-ethyl-5-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 3-[(4-bromo-5-nitro-1H-pyrazole-3-carbonyl)amino]-4-(1-ethyl-5-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 135803494) is 3-[(4-bromo-5-nitro-1H-pyrazole-3-carbonyl)amino]-4-(1-ethyl-5-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 3-[(4-bromo-5-nitro-1H-pyrazole-3-carbonyl)amino]-4-(1-ethyl-5-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 3-[(4-bromo-5-nitro-1H-pyrazole-3-carbonyl)amino]-4-(1-ethyl-5-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is CCn1ncc(-c2cc(C(F)(F)F)nc3sc(C(N)=O)c(NC(=O)c4n[nH]c([N+](=O)[O-])c4Br)c23)c1C.

What is the InChIKey of 3-[(4-bromo-5-nitro-1H-pyrazole-3-carbonyl)amino]-4-(1-ethyl-5-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is WDAAMWTWJHPBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrF3N8O4S/c1-3-30-6(2)8(5-25-30)7-4-9(19(21,22)23)26-18-10(7)12(14(36-18)15(24)32)27-17(33)13-11(20)16(29-28-13)31(34)35/h4-5H,3H2,1-2H3,(H2,24,32)(H,27,33)(H,28,29).

What are the key properties of 3-[(4-bromo-5-nitro-1H-pyrazole-3-carbonyl)amino]-4-(1-ethyl-5-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

3-[(4-bromo-5-nitro-1H-pyrazole-3-carbonyl)amino]-4-(1-ethyl-5-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 587.34 g/mol, XLogP of 4.25, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-bromo-5-nitro-1H-pyrazole-3-carbonyl)amino]-4-(1-ethyl-5-methylpyrazol-4-yl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 135803494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).