6-amino-4-[4-[(4-fluorophenyl)methoxy]phenyl]-3-(4-methylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

C27H21FN4O2 — CID 22330918

About 6-amino-4-[4-[(4-fluorophenyl)methoxy]phenyl]-3-(4-methylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

6-amino-4-[4-[(4-fluorophenyl)methoxy]phenyl]-3-(4-methylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 22330918) has the molecular formula C27H21FN4O2 and a molecular weight of 452.49 g/mol. Its IUPAC name is 6-amino-4-[4-[(4-fluorophenyl)methoxy]phenyl]-3-(4-methylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

• Compound Name: 6-amino-4-[4-[(4-fluorophenyl)methoxy]phenyl]-3-(4-methylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
• PubChem CID: 22330918
• Molecular Formula: C27H21FN4O2
• Molecular Weight: 452.49 g/mol
• Exact Mass: 452.16
• IUPAC Name: 6-amino-4-[4-[(4-fluorophenyl)methoxy]phenyl]-3-(4-methylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
• SMILES: Cc1ccc(-c2[nH]nc3c2C(c2ccc(OCc4ccc(F)cc4)cc2)C(C#N)=C(N)O3)cc1
• InChI: InChI=1S/C27H21FN4O2/c1-16-2-6-19(7-3-16)25-24-23(22(14-29)26(30)34-27(24)32-31-25)18-8-12-21(13-9-18)33-15-17-4-10-20(28)11-5-17/h2-13,23H,15,30H2,1H3,(H,31,32)
• InChIKey: LCGJVVPNMSTNBE-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 96.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.49
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-[4-[(4-fluorophenyl)methoxy]phenyl]-3-(4-methylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?

The IUPAC name of 6-amino-4-[4-[(4-fluorophenyl)methoxy]phenyl]-3-(4-methylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 22330918) is 6-amino-4-[4-[(4-fluorophenyl)methoxy]phenyl]-3-(4-methylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

What is the SMILES notation for 6-amino-4-[4-[(4-fluorophenyl)methoxy]phenyl]-3-(4-methylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?

The canonical SMILES for 6-amino-4-[4-[(4-fluorophenyl)methoxy]phenyl]-3-(4-methylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is Cc1ccc(-c2[nH]nc3c2C(c2ccc(OCc4ccc(F)cc4)cc2)C(C#N)=C(N)O3)cc1.

What is the InChIKey of 6-amino-4-[4-[(4-fluorophenyl)methoxy]phenyl]-3-(4-methylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?

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

What are the key properties of 6-amino-4-[4-[(4-fluorophenyl)methoxy]phenyl]-3-(4-methylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?

6-amino-4-[4-[(4-fluorophenyl)methoxy]phenyl]-3-(4-methylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 452.49 g/mol, XLogP of 5.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-4-[4-[(4-fluorophenyl)methoxy]phenyl]-3-(4-methylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 22330918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).