1-methyl-4-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxamide

C17H11Cl5N4O4 — CID 19412346

About 1-methyl-4-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxamide

1-methyl-4-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxamide (PubChem CID 19412346) has the molecular formula C17H11Cl5N4O4 and a molecular weight of 512.56 g/mol. Its IUPAC name is 1-methyl-4-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-methyl-4-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxamide
• PubChem CID: 19412346
• Molecular Formula: C17H11Cl5N4O4
• Molecular Weight: 512.56 g/mol
• Exact Mass: 509.92
• IUPAC Name: 1-methyl-4-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxamide
• SMILES: Cn1ncc(NC(=O)c2ccc(COc3c(Cl)c(Cl)c(Cl)c(Cl)c3Cl)o2)c1C(N)=O
• InChI: InChI=1S/C17H11Cl5N4O4/c1-26-14(16(23)27)7(4-24-26)25-17(28)8-3-2-6(30-8)5-29-15-12(21)10(19)9(18)11(20)13(15)22/h2-4H,5H2,1H3,(H2,23,27)(H,25,28)
• InChIKey: RVUPXNKOYKCONA-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 112.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.56
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxamide?

The IUPAC name of 1-methyl-4-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxamide (CID 19412346) is 1-methyl-4-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxamide.

What is the SMILES notation for 1-methyl-4-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxamide?

The canonical SMILES for 1-methyl-4-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxamide is Cn1ncc(NC(=O)c2ccc(COc3c(Cl)c(Cl)c(Cl)c(Cl)c3Cl)o2)c1C(N)=O.

What is the InChIKey of 1-methyl-4-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxamide?

The InChIKey is RVUPXNKOYKCONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl5N4O4/c1-26-14(16(23)27)7(4-24-26)25-17(28)8-3-2-6(30-8)5-29-15-12(21)10(19)9(18)11(20)13(15)22/h2-4H,5H2,1H3,(H2,23,27)(H,25,28).

What are the key properties of 1-methyl-4-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxamide?

1-methyl-4-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxamide has a molecular weight of 512.56 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-4-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxamide is sourced from PubChem (CID 19412346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).