(4S)-2-amino-4-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile

C25H18BrN5O6 — CID 94855549

About (4S)-2-amino-4-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile

(4S)-2-amino-4-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile (PubChem CID 94855549) has the molecular formula C25H18BrN5O6 and a molecular weight of 564.35 g/mol. Its IUPAC name is (4S)-2-amino-4-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile.

Molecular Properties

• Compound Name: (4S)-2-amino-4-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
• PubChem CID: 94855549
• Molecular Formula: C25H18BrN5O6
• Molecular Weight: 564.35 g/mol
• Exact Mass: 563.04
• IUPAC Name: (4S)-2-amino-4-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
• SMILES: COc1ccc([C@H]2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)cc1Cn1nc([N+](=O)[O-])c(Br)c1C
• InChI: InChI=1S/C25H18BrN5O6/c1-12-21(26)24(31(33)34)29-30(12)11-14-9-13(7-8-17(14)35-2)19-16(10-27)23(28)37-22-15-5-3-4-6-18(15)36-25(32)20(19)22/h3-9,19H,11,28H2,1-2H3/t19-/m0/s1
• InChIKey: BPCGFEPFMLXFNS-IBGZPJMESA-N
• XLogP: 4.24
• TPSA: 159.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.35
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'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)-2-amino-4-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?

The IUPAC name of (4S)-2-amino-4-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile (CID 94855549) is (4S)-2-amino-4-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile.

What is the SMILES notation for (4S)-2-amino-4-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?

The canonical SMILES for (4S)-2-amino-4-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile is COc1ccc([C@H]2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)cc1Cn1nc([N+](=O)[O-])c(Br)c1C.

What is the InChIKey of (4S)-2-amino-4-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?

The InChIKey is BPCGFEPFMLXFNS-IBGZPJMESA-N. The full InChI is InChI=1S/C25H18BrN5O6/c1-12-21(26)24(31(33)34)29-30(12)11-14-9-13(7-8-17(14)35-2)19-16(10-27)23(28)37-22-15-5-3-4-6-18(15)36-25(32)20(19)22/h3-9,19H,11,28H2,1-2H3/t19-/m0/s1.

What are the key properties of (4S)-2-amino-4-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?

(4S)-2-amino-4-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile has a molecular weight of 564.35 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-amino-4-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile is sourced from PubChem (CID 94855549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).