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

C22H17Cl5N6O4 — CID 19336893

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

1-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxamide (PubChem CID 19336893) has the molecular formula C22H17Cl5N6O4 and a molecular weight of 606.68 g/mol. Its IUPAC name is 1-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxamide
• PubChem CID: 19336893
• Molecular Formula: C22H17Cl5N6O4
• Molecular Weight: 606.68 g/mol
• Exact Mass: 603.98
• IUPAC Name: 1-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxamide
• SMILES: Cn1cc(CNC(=O)c2c(NC(=O)c3ccc(COc4c(Cl)c(Cl)c(Cl)c(Cl)c4Cl)o3)cnn2C)cn1
• InChI: InChI=1S/C22H17Cl5N6O4/c1-32-8-10(6-29-32)5-28-22(35)19-12(7-30-33(19)2)31-21(34)13-4-3-11(37-13)9-36-20-17(26)15(24)14(23)16(25)18(20)27/h3-4,6-8H,5,9H2,1-2H3,(H,28,35)(H,31,34)
• InChIKey: UBFRDTHVCARQKP-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 116.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.68
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 1-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxamide (CID 19336893) is 1-methyl-N-[(1-methylpyrazol-4-yl)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-N-[(1-methylpyrazol-4-yl)methyl]-4-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxamide?

The canonical SMILES for 1-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxamide is Cn1cc(CNC(=O)c2c(NC(=O)c3ccc(COc4c(Cl)c(Cl)c(Cl)c(Cl)c4Cl)o3)cnn2C)cn1.

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

The InChIKey is UBFRDTHVCARQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl5N6O4/c1-32-8-10(6-29-32)5-28-22(35)19-12(7-30-33(19)2)31-21(34)13-4-3-11(37-13)9-36-20-17(26)15(24)14(23)16(25)18(20)27/h3-4,6-8H,5,9H2,1-2H3,(H,28,35)(H,31,34).

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

1-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxamide has a molecular weight of 606.68 g/mol, XLogP of 5.77, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-[[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxamide is sourced from PubChem (CID 19336893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).