4-bromo-N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide

C22H14BrClN6O6 — CID 3950946

About 4-bromo-N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide

4-bromo-N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide (PubChem CID 3950946) has the molecular formula C22H14BrClN6O6 and a molecular weight of 573.75 g/mol. Its IUPAC name is 4-bromo-N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-bromo-N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
• PubChem CID: 3950946
• Molecular Formula: C22H14BrClN6O6
• Molecular Weight: 573.75 g/mol
• Exact Mass: 571.98
• IUPAC Name: 4-bromo-N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide
• SMILES: O=C(NN=Cc1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1)c1nn(Cc2ccc([N+](=O)[O-])cc2)cc1Br
• InChI: InChI=1S/C22H14BrClN6O6/c23-18-12-28(11-13-1-3-14(4-2-13)29(32)33)27-21(18)22(31)26-25-10-16-6-8-20(36-16)17-9-15(30(34)35)5-7-19(17)24/h1-10,12H,11H2,(H,26,31)
• InChIKey: KTQXVHMCOQCHHU-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 158.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.75
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-bromo-N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide?

The IUPAC name of 4-bromo-N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide (CID 3950946) is 4-bromo-N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide.

What is the SMILES notation for 4-bromo-N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide?

The canonical SMILES for 4-bromo-N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide is O=C(NN=Cc1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1)c1nn(Cc2ccc([N+](=O)[O-])cc2)cc1Br.

What is the InChIKey of 4-bromo-N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide?

The InChIKey is KTQXVHMCOQCHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrClN6O6/c23-18-12-28(11-13-1-3-14(4-2-13)29(32)33)27-21(18)22(31)26-25-10-16-6-8-20(36-16)17-9-15(30(34)35)5-7-19(17)24/h1-10,12H,11H2,(H,26,31).

What are the key properties of 4-bromo-N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide?

4-bromo-N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide has a molecular weight of 573.75 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-1-[(4-nitrophenyl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 3950946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).