4-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide

C23H22ClN7O6 — CID 19463637

About 4-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide

4-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide (PubChem CID 19463637) has the molecular formula C23H22ClN7O6 and a molecular weight of 527.93 g/mol. Its IUPAC name is 4-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 4-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide
• PubChem CID: 19463637
• Molecular Formula: C23H22ClN7O6
• Molecular Weight: 527.93 g/mol
• Exact Mass: 527.13
• IUPAC Name: 4-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide
• SMILES: CCn1ncc(NC(=O)c2ccc(COc3ccc([N+](=O)[O-])cc3Cl)o2)c1C(=O)Nc1cnn(C)c1C
• InChI: InChI=1S/C23H22ClN7O6/c1-4-30-21(23(33)27-17-10-25-29(3)13(17)2)18(11-26-30)28-22(32)20-8-6-15(37-20)12-36-19-7-5-14(31(34)35)9-16(19)24/h5-11H,4,12H2,1-3H3,(H,27,33)(H,28,32)
• InChIKey: PCKQIAQAINONAE-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 159.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.93
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide?

The IUPAC name of 4-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide (CID 19463637) is 4-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide.

What is the SMILES notation for 4-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide?

The canonical SMILES for 4-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide is CCn1ncc(NC(=O)c2ccc(COc3ccc([N+](=O)[O-])cc3Cl)o2)c1C(=O)Nc1cnn(C)c1C.

What is the InChIKey of 4-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide?

The InChIKey is PCKQIAQAINONAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN7O6/c1-4-30-21(23(33)27-17-10-25-29(3)13(17)2)18(11-26-30)28-22(32)20-8-6-15(37-20)12-36-19-7-5-14(31(34)35)9-16(19)24/h5-11H,4,12H2,1-3H3,(H,27,33)(H,28,32).

What are the key properties of 4-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide?

4-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide has a molecular weight of 527.93 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide is sourced from PubChem (CID 19463637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).