methyl 5-methyl-2-[[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carbonyl]amino]thiophene-3-carboxylate

C14H13N7O5S — CID 19265791

About methyl 5-methyl-2-[[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carbonyl]amino]thiophene-3-carboxylate

methyl 5-methyl-2-[[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carbonyl]amino]thiophene-3-carboxylate (PubChem CID 19265791) has the molecular formula C14H13N7O5S and a molecular weight of 391.37 g/mol. Its IUPAC name is methyl 5-methyl-2-[[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carbonyl]amino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-methyl-2-[[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carbonyl]amino]thiophene-3-carboxylate
• PubChem CID: 19265791
• Molecular Formula: C14H13N7O5S
• Molecular Weight: 391.37 g/mol
• Exact Mass: 391.07
• IUPAC Name: methyl 5-methyl-2-[[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carbonyl]amino]thiophene-3-carboxylate
• SMILES: COC(=O)c1cc(C)sc1NC(=O)c1ccn(Cn2cnc([N+](=O)[O-])n2)n1
• InChI: InChI=1S/C14H13N7O5S/c1-8-5-9(13(23)26-2)12(27-8)16-11(22)10-3-4-19(17-10)7-20-6-15-14(18-20)21(24)25/h3-6H,7H2,1-2H3,(H,16,22)
• InChIKey: ZSUPVENCGGJBIH-UHFFFAOYSA-N
• XLogP: 1.30
• TPSA: 147.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	391.37
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 methyl 5-methyl-2-[[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carbonyl]amino]thiophene-3-carboxylate?

The IUPAC name of methyl 5-methyl-2-[[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carbonyl]amino]thiophene-3-carboxylate (CID 19265791) is methyl 5-methyl-2-[[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carbonyl]amino]thiophene-3-carboxylate.

What is the SMILES notation for methyl 5-methyl-2-[[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carbonyl]amino]thiophene-3-carboxylate?

The canonical SMILES for methyl 5-methyl-2-[[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carbonyl]amino]thiophene-3-carboxylate is COC(=O)c1cc(C)sc1NC(=O)c1ccn(Cn2cnc([N+](=O)[O-])n2)n1.

What is the InChIKey of methyl 5-methyl-2-[[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carbonyl]amino]thiophene-3-carboxylate?

The InChIKey is ZSUPVENCGGJBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N7O5S/c1-8-5-9(13(23)26-2)12(27-8)16-11(22)10-3-4-19(17-10)7-20-6-15-14(18-20)21(24)25/h3-6H,7H2,1-2H3,(H,16,22).

What are the key properties of methyl 5-methyl-2-[[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carbonyl]amino]thiophene-3-carboxylate?

methyl 5-methyl-2-[[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carbonyl]amino]thiophene-3-carboxylate has a molecular weight of 391.37 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-methyl-2-[[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carbonyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 19265791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).