(4S)-6-amino-3-(4-chlorophenyl)-4-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

C24H16ClN5O4 — CID 51618554

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

(4S)-6-amino-3-(4-chlorophenyl)-4-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 51618554) has the molecular formula C24H16ClN5O4 and a molecular weight of 473.88 g/mol. Its IUPAC name is (4S)-6-amino-3-(4-chlorophenyl)-4-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

• Compound Name: (4S)-6-amino-3-(4-chlorophenyl)-4-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
• PubChem CID: 51618554
• Molecular Formula: C24H16ClN5O4
• Molecular Weight: 473.88 g/mol
• Exact Mass: 473.09
• IUPAC Name: (4S)-6-amino-3-(4-chlorophenyl)-4-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
• SMILES: Cc1cc([N+](=O)[O-])ccc1-c1ccc([C@H]2C(C#N)=C(N)Oc3n[nH]c(-c4ccc(Cl)cc4)c32)o1
• InChI: InChI=1S/C24H16ClN5O4/c1-12-10-15(30(31)32)6-7-16(12)18-8-9-19(33-18)20-17(11-26)23(27)34-24-21(20)22(28-29-24)13-2-4-14(25)5-3-13/h2-10,20H,27H2,1H3,(H,28,29)/t20-/m1/s1
• InChIKey: JXUGZQJVAMVKIP-HXUWFJFHSA-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 (4S)-6-amino-3-(4-chlorophenyl)-4-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?

The IUPAC name of (4S)-6-amino-3-(4-chlorophenyl)-4-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 51618554) is (4S)-6-amino-3-(4-chlorophenyl)-4-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

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

The canonical SMILES for (4S)-6-amino-3-(4-chlorophenyl)-4-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is Cc1cc([N+](=O)[O-])ccc1-c1ccc([C@H]2C(C#N)=C(N)Oc3n[nH]c(-c4ccc(Cl)cc4)c32)o1.

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

The InChIKey is JXUGZQJVAMVKIP-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H16ClN5O4/c1-12-10-15(30(31)32)6-7-16(12)18-8-9-19(33-18)20-17(11-26)23(27)34-24-21(20)22(28-29-24)13-2-4-14(25)5-3-13/h2-10,20H,27H2,1H3,(H,28,29)/t20-/m1/s1.

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

(4S)-6-amino-3-(4-chlorophenyl)-4-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-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 (4S)-6-amino-3-(4-chlorophenyl)-4-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 51618554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).