N-[4-[N-[[5-[(4-bromopyrazol-1-yl)methyl]furan-2-carbonyl]amino]-C-methylcarbonimidoyl]phenyl]-2-methylfuran-3-carboxamide

C23H20BrN5O4 — CID 3532118

About N-[4-[N-[[5-[(4-bromopyrazol-1-yl)methyl]furan-2-carbonyl]amino]-C-methylcarbonimidoyl]phenyl]-2-methylfuran-3-carboxamide

N-[4-[N-[[5-[(4-bromopyrazol-1-yl)methyl]furan-2-carbonyl]amino]-C-methylcarbonimidoyl]phenyl]-2-methylfuran-3-carboxamide (PubChem CID 3532118) has the molecular formula C23H20BrN5O4 and a molecular weight of 510.35 g/mol. Its IUPAC name is N-[4-[N-[[5-[(4-bromopyrazol-1-yl)methyl]furan-2-carbonyl]amino]-C-methylcarbonimidoyl]phenyl]-2-methylfuran-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[N-[[5-[(4-bromopyrazol-1-yl)methyl]furan-2-carbonyl]amino]-C-methylcarbonimidoyl]phenyl]-2-methylfuran-3-carboxamide
• PubChem CID: 3532118
• Molecular Formula: C23H20BrN5O4
• Molecular Weight: 510.35 g/mol
• Exact Mass: 509.07
• IUPAC Name: N-[4-[N-[[5-[(4-bromopyrazol-1-yl)methyl]furan-2-carbonyl]amino]-C-methylcarbonimidoyl]phenyl]-2-methylfuran-3-carboxamide
• SMILES: CC(=NNC(=O)c1ccc(Cn2cc(Br)cn2)o1)c1ccc(NC(=O)c2ccoc2C)cc1
• InChI: InChI=1S/C23H20BrN5O4/c1-14(16-3-5-18(6-4-16)26-22(30)20-9-10-32-15(20)2)27-28-23(31)21-8-7-19(33-21)13-29-12-17(24)11-25-29/h3-12H,13H2,1-2H3,(H,26,30)(H,28,31)
• InChIKey: RQJCGWBQTJRDLP-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 114.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.35
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[N-[[5-[(4-bromopyrazol-1-yl)methyl]furan-2-carbonyl]amino]-C-methylcarbonimidoyl]phenyl]-2-methylfuran-3-carboxamide?

The IUPAC name of N-[4-[N-[[5-[(4-bromopyrazol-1-yl)methyl]furan-2-carbonyl]amino]-C-methylcarbonimidoyl]phenyl]-2-methylfuran-3-carboxamide (CID 3532118) is N-[4-[N-[[5-[(4-bromopyrazol-1-yl)methyl]furan-2-carbonyl]amino]-C-methylcarbonimidoyl]phenyl]-2-methylfuran-3-carboxamide.

What is the SMILES notation for N-[4-[N-[[5-[(4-bromopyrazol-1-yl)methyl]furan-2-carbonyl]amino]-C-methylcarbonimidoyl]phenyl]-2-methylfuran-3-carboxamide?

The canonical SMILES for N-[4-[N-[[5-[(4-bromopyrazol-1-yl)methyl]furan-2-carbonyl]amino]-C-methylcarbonimidoyl]phenyl]-2-methylfuran-3-carboxamide is CC(=NNC(=O)c1ccc(Cn2cc(Br)cn2)o1)c1ccc(NC(=O)c2ccoc2C)cc1.

What is the InChIKey of N-[4-[N-[[5-[(4-bromopyrazol-1-yl)methyl]furan-2-carbonyl]amino]-C-methylcarbonimidoyl]phenyl]-2-methylfuran-3-carboxamide?

The InChIKey is RQJCGWBQTJRDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN5O4/c1-14(16-3-5-18(6-4-16)26-22(30)20-9-10-32-15(20)2)27-28-23(31)21-8-7-19(33-21)13-29-12-17(24)11-25-29/h3-12H,13H2,1-2H3,(H,26,30)(H,28,31).

What are the key properties of N-[4-[N-[[5-[(4-bromopyrazol-1-yl)methyl]furan-2-carbonyl]amino]-C-methylcarbonimidoyl]phenyl]-2-methylfuran-3-carboxamide?

N-[4-[N-[[5-[(4-bromopyrazol-1-yl)methyl]furan-2-carbonyl]amino]-C-methylcarbonimidoyl]phenyl]-2-methylfuran-3-carboxamide has a molecular weight of 510.35 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[N-[[5-[(4-bromopyrazol-1-yl)methyl]furan-2-carbonyl]amino]-C-methylcarbonimidoyl]phenyl]-2-methylfuran-3-carboxamide is sourced from PubChem (CID 3532118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).