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

C23H15Cl5N4O4 — CID 19465959

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

1-methyl-N-[4-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]phenyl]pyrazole-3-carboxamide (PubChem CID 19465959) has the molecular formula C23H15Cl5N4O4 and a molecular weight of 588.66 g/mol. Its IUPAC name is 1-methyl-N-[4-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]phenyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-methyl-N-[4-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]phenyl]pyrazole-3-carboxamide
• PubChem CID: 19465959
• Molecular Formula: C23H15Cl5N4O4
• Molecular Weight: 588.66 g/mol
• Exact Mass: 585.95
• IUPAC Name: 1-methyl-N-[4-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]phenyl]pyrazole-3-carboxamide
• SMILES: Cn1ccc(C(=O)Nc2ccc(NC(=O)c3ccc(COc4c(Cl)c(Cl)c(Cl)c(Cl)c4Cl)o3)cc2)n1
• InChI: InChI=1S/C23H15Cl5N4O4/c1-32-9-8-14(31-32)22(33)29-11-2-4-12(5-3-11)30-23(34)15-7-6-13(36-15)10-35-21-19(27)17(25)16(24)18(26)20(21)28/h2-9H,10H2,1H3,(H,29,33)(H,30,34)
• InChIKey: XMGROWDVCRRVLQ-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 98.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.66
LogP ≤ 5	7.36
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-N-[4-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]phenyl]pyrazole-3-carboxamide?

The IUPAC name of 1-methyl-N-[4-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]phenyl]pyrazole-3-carboxamide (CID 19465959) is 1-methyl-N-[4-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]phenyl]pyrazole-3-carboxamide.

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

The canonical SMILES for 1-methyl-N-[4-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]phenyl]pyrazole-3-carboxamide is Cn1ccc(C(=O)Nc2ccc(NC(=O)c3ccc(COc4c(Cl)c(Cl)c(Cl)c(Cl)c4Cl)o3)cc2)n1.

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

The InChIKey is XMGROWDVCRRVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl5N4O4/c1-32-9-8-14(31-32)22(33)29-11-2-4-12(5-3-11)30-23(34)15-7-6-13(36-15)10-35-21-19(27)17(25)16(24)18(26)20(21)28/h2-9H,10H2,1H3,(H,29,33)(H,30,34).

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

1-methyl-N-[4-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]phenyl]pyrazole-3-carboxamide has a molecular weight of 588.66 g/mol, XLogP of 7.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-N-[4-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19465959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).