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

C21H19N5O4 — CID 1287756

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

(4R)-6-amino-4-[5-(2-methyl-3-nitrophenyl)furan-2-yl]-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 1287756) has the molecular formula C21H19N5O4 and a molecular weight of 405.41 g/mol. Its IUPAC name is (4R)-6-amino-4-[5-(2-methyl-3-nitrophenyl)furan-2-yl]-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

• Compound Name: (4R)-6-amino-4-[5-(2-methyl-3-nitrophenyl)furan-2-yl]-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
• PubChem CID: 1287756
• Molecular Formula: C21H19N5O4
• Molecular Weight: 405.41 g/mol
• Exact Mass: 405.14
• IUPAC Name: (4R)-6-amino-4-[5-(2-methyl-3-nitrophenyl)furan-2-yl]-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
• SMILES: CCCc1[nH]nc2c1[C@H](c1ccc(-c3cccc([N+](=O)[O-])c3C)o1)C(C#N)=C(N)O2
• InChI: InChI=1S/C21H19N5O4/c1-3-5-14-19-18(13(10-22)20(23)30-21(19)25-24-14)17-9-8-16(29-17)12-6-4-7-15(11(12)2)26(27)28/h4,6-9,18H,3,5,23H2,1-2H3,(H,24,25)/t18-/m0/s1
• InChIKey: CZEHGCMFBGGZFR-SFHVURJKSA-N
• XLogP: 4.06
• TPSA: 144.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.41
LogP ≤ 5	4.06
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 (4R)-6-amino-4-[5-(2-methyl-3-nitrophenyl)furan-2-yl]-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?

The IUPAC name of (4R)-6-amino-4-[5-(2-methyl-3-nitrophenyl)furan-2-yl]-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 1287756) is (4R)-6-amino-4-[5-(2-methyl-3-nitrophenyl)furan-2-yl]-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

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

The canonical SMILES for (4R)-6-amino-4-[5-(2-methyl-3-nitrophenyl)furan-2-yl]-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is CCCc1[nH]nc2c1[C@H](c1ccc(-c3cccc([N+](=O)[O-])c3C)o1)C(C#N)=C(N)O2.

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

The InChIKey is CZEHGCMFBGGZFR-SFHVURJKSA-N. The full InChI is InChI=1S/C21H19N5O4/c1-3-5-14-19-18(13(10-22)20(23)30-21(19)25-24-14)17-9-8-16(29-17)12-6-4-7-15(11(12)2)26(27)28/h4,6-9,18H,3,5,23H2,1-2H3,(H,24,25)/t18-/m0/s1.

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

(4R)-6-amino-4-[5-(2-methyl-3-nitrophenyl)furan-2-yl]-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 405.41 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-6-amino-4-[5-(2-methyl-3-nitrophenyl)furan-2-yl]-3-propyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 1287756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).