6-amino-4-[5-(5-chloro-2-nitrophenyl)furan-2-yl]-3-(4-methylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

C24H16ClN5O4 — CID 17368756

About 6-amino-4-[5-(5-chloro-2-nitrophenyl)furan-2-yl]-3-(4-methylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

6-amino-4-[5-(5-chloro-2-nitrophenyl)furan-2-yl]-3-(4-methylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 17368756) has the molecular formula C24H16ClN5O4 and a molecular weight of 473.88 g/mol. Its IUPAC name is 6-amino-4-[5-(5-chloro-2-nitrophenyl)furan-2-yl]-3-(4-methylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

• Compound Name: 6-amino-4-[5-(5-chloro-2-nitrophenyl)furan-2-yl]-3-(4-methylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
• PubChem CID: 17368756
• Molecular Formula: C24H16ClN5O4
• Molecular Weight: 473.88 g/mol
• Exact Mass: 473.09
• IUPAC Name: 6-amino-4-[5-(5-chloro-2-nitrophenyl)furan-2-yl]-3-(4-methylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
• SMILES: Cc1ccc(-c2[nH]nc3c2C(c2ccc(-c4cc(Cl)ccc4[N+](=O)[O-])o2)C(C#N)=C(N)O3)cc1
• InChI: InChI=1S/C24H16ClN5O4/c1-12-2-4-13(5-3-12)22-21-20(16(11-26)23(27)34-24(21)29-28-22)19-9-8-18(33-19)15-10-14(25)6-7-17(15)30(31)32/h2-10,20H,27H2,1H3,(H,28,29)
• InChIKey: CJJHKEXBMWOFKT-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 144.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.88
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 6-amino-4-[5-(5-chloro-2-nitrophenyl)furan-2-yl]-3-(4-methylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?

The IUPAC name of 6-amino-4-[5-(5-chloro-2-nitrophenyl)furan-2-yl]-3-(4-methylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 17368756) is 6-amino-4-[5-(5-chloro-2-nitrophenyl)furan-2-yl]-3-(4-methylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

What is the SMILES notation for 6-amino-4-[5-(5-chloro-2-nitrophenyl)furan-2-yl]-3-(4-methylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?

The canonical SMILES for 6-amino-4-[5-(5-chloro-2-nitrophenyl)furan-2-yl]-3-(4-methylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is Cc1ccc(-c2[nH]nc3c2C(c2ccc(-c4cc(Cl)ccc4[N+](=O)[O-])o2)C(C#N)=C(N)O3)cc1.

What is the InChIKey of 6-amino-4-[5-(5-chloro-2-nitrophenyl)furan-2-yl]-3-(4-methylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?

The InChIKey is CJJHKEXBMWOFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClN5O4/c1-12-2-4-13(5-3-12)22-21-20(16(11-26)23(27)34-24(21)29-28-22)19-9-8-18(33-19)15-10-14(25)6-7-17(15)30(31)32/h2-10,20H,27H2,1H3,(H,28,29).

What are the key properties of 6-amino-4-[5-(5-chloro-2-nitrophenyl)furan-2-yl]-3-(4-methylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?

6-amino-4-[5-(5-chloro-2-nitrophenyl)furan-2-yl]-3-(4-methylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 473.88 g/mol, XLogP of 5.42, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-4-[5-(5-chloro-2-nitrophenyl)furan-2-yl]-3-(4-methylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 17368756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).