6-amino-4-[4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

C27H21FN4O2 — CID 5033740

About 6-amino-4-[4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

6-amino-4-[4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (PubChem CID 5033740) has the molecular formula C27H21FN4O2 and a molecular weight of 452.49 g/mol. Its IUPAC name is 6-amino-4-[4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

Molecular Properties

• Compound Name: 6-amino-4-[4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
• PubChem CID: 5033740
• Molecular Formula: C27H21FN4O2
• Molecular Weight: 452.49 g/mol
• Exact Mass: 452.16
• IUPAC Name: 6-amino-4-[4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
• SMILES: Cc1nn(-c2ccccc2)c2c1C(c1ccc(OCc3ccccc3F)cc1)C(C#N)=C(N)O2
• InChI: InChI=1S/C27H21FN4O2/c1-17-24-25(18-11-13-21(14-12-18)33-16-19-7-5-6-10-23(19)28)22(15-29)26(30)34-27(24)32(31-17)20-8-3-2-4-9-20/h2-14,25H,16,30H2,1H3
• InChIKey: ZVNXFCWJMPCVHT-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 86.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.49
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dhp_amino_CN_B(9)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-[4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?

The IUPAC name of 6-amino-4-[4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (CID 5033740) is 6-amino-4-[4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

What is the SMILES notation for 6-amino-4-[4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?

The canonical SMILES for 6-amino-4-[4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is Cc1nn(-c2ccccc2)c2c1C(c1ccc(OCc3ccccc3F)cc1)C(C#N)=C(N)O2.

What is the InChIKey of 6-amino-4-[4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?

The InChIKey is ZVNXFCWJMPCVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN4O2/c1-17-24-25(18-11-13-21(14-12-18)33-16-19-7-5-6-10-23(19)28)22(15-29)26(30)34-27(24)32(31-17)20-8-3-2-4-9-20/h2-14,25H,16,30H2,1H3.

What are the key properties of 6-amino-4-[4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?

6-amino-4-[4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile has a molecular weight of 452.49 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-4-[4-[(2-fluorophenyl)methoxy]phenyl]-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 5033740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).