4-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide

C23H20ClN5O7 — CID 19463579

About 4-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide

4-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide (PubChem CID 19463579) has the molecular formula C23H20ClN5O7 and a molecular weight of 513.89 g/mol. Its IUPAC name is 4-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide
• PubChem CID: 19463579
• Molecular Formula: C23H20ClN5O7
• Molecular Weight: 513.89 g/mol
• Exact Mass: 513.11
• IUPAC Name: 4-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide
• SMILES: CCn1cc(NC(=O)c2ccc(COc3ccc([N+](=O)[O-])cc3Cl)o2)c(C(=O)NCc2ccco2)n1
• InChI: InChI=1S/C23H20ClN5O7/c1-2-28-12-18(21(27-28)23(31)25-11-15-4-3-9-34-15)26-22(30)20-8-6-16(36-20)13-35-19-7-5-14(29(32)33)10-17(19)24/h3-10,12H,2,11,13H2,1H3,(H,25,31)(H,26,30)
• InChIKey: NIIGAURHMWQFSE-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 154.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.89
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 4-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide?

The IUPAC name of 4-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide (CID 19463579) is 4-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide.

What is the SMILES notation for 4-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide?

The canonical SMILES for 4-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide is CCn1cc(NC(=O)c2ccc(COc3ccc([N+](=O)[O-])cc3Cl)o2)c(C(=O)NCc2ccco2)n1.

What is the InChIKey of 4-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide?

The InChIKey is NIIGAURHMWQFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O7/c1-2-28-12-18(21(27-28)23(31)25-11-15-4-3-9-34-15)26-22(30)20-8-6-16(36-20)13-35-19-7-5-14(29(32)33)10-17(19)24/h3-10,12H,2,11,13H2,1H3,(H,25,31)(H,26,30).

What are the key properties of 4-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide?

4-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide has a molecular weight of 513.89 g/mol, XLogP of 4.41, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19463579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).