diethyl 5-[[1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate

C22H21FN4O8S — CID 19280469

About diethyl 5-[[1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[[1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 19280469) has the molecular formula C22H21FN4O8S and a molecular weight of 520.50 g/mol. Its IUPAC name is diethyl 5-[[1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 5-[[1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
• PubChem CID: 19280469
• Molecular Formula: C22H21FN4O8S
• Molecular Weight: 520.50 g/mol
• Exact Mass: 520.11
• IUPAC Name: diethyl 5-[[1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
• SMILES: CCOC(=O)c1sc(NC(=O)c2ccn(COc3cc(F)ccc3[N+](=O)[O-])n2)c(C(=O)OCC)c1C
• InChI: InChI=1S/C22H21FN4O8S/c1-4-33-21(29)17-12(3)18(22(30)34-5-2)36-20(17)24-19(28)14-8-9-26(25-14)11-35-16-10-13(23)6-7-15(16)27(31)32/h6-10H,4-5,11H2,1-3H3,(H,24,28)
• InChIKey: BMHPUAJZTGDDSU-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 151.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.50
LogP ≤ 5	3.94
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 diethyl 5-[[1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The IUPAC name of diethyl 5-[[1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 19280469) is diethyl 5-[[1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate.

What is the SMILES notation for diethyl 5-[[1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The canonical SMILES for diethyl 5-[[1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)c2ccn(COc3cc(F)ccc3[N+](=O)[O-])n2)c(C(=O)OCC)c1C.

What is the InChIKey of diethyl 5-[[1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The InChIKey is BMHPUAJZTGDDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O8S/c1-4-33-21(29)17-12(3)18(22(30)34-5-2)36-20(17)24-19(28)14-8-9-26(25-14)11-35-16-10-13(23)6-7-15(16)27(31)32/h6-10H,4-5,11H2,1-3H3,(H,24,28).

What are the key properties of diethyl 5-[[1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?

diethyl 5-[[1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 520.50 g/mol, XLogP of 3.94, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 5-[[1-[(5-fluoro-2-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 19280469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).