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

C29H25FN4O4 — CID 4686248

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

6-amino-3-(3-ethoxyphenyl)-4-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 4686248) has the molecular formula C29H25FN4O4 and a molecular weight of 512.54 g/mol. Its IUPAC name is 6-amino-3-(3-ethoxyphenyl)-4-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

• Compound Name: 6-amino-3-(3-ethoxyphenyl)-4-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
• PubChem CID: 4686248
• Molecular Formula: C29H25FN4O4
• Molecular Weight: 512.54 g/mol
• Exact Mass: 512.19
• IUPAC Name: 6-amino-3-(3-ethoxyphenyl)-4-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
• SMILES: CCOc1cccc(-c2[nH]nc3c2C(c2cccc(OC)c2OCc2ccc(F)cc2)C(C#N)=C(N)O3)c1
• InChI: InChI=1S/C29H25FN4O4/c1-3-36-20-7-4-6-18(14-20)26-25-24(22(15-31)28(32)38-29(25)34-33-26)21-8-5-9-23(35-2)27(21)37-16-17-10-12-19(30)13-11-17/h4-14,24H,3,16,32H2,1-2H3,(H,33,34)
• InChIKey: QDONISFTQVZKJX-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 115.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.54
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-amino-3-(3-ethoxyphenyl)-4-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 4686248) is 6-amino-3-(3-ethoxyphenyl)-4-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

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

The canonical SMILES for 6-amino-3-(3-ethoxyphenyl)-4-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is CCOc1cccc(-c2[nH]nc3c2C(c2cccc(OC)c2OCc2ccc(F)cc2)C(C#N)=C(N)O3)c1.

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

The InChIKey is QDONISFTQVZKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN4O4/c1-3-36-20-7-4-6-18(14-20)26-25-24(22(15-31)28(32)38-29(25)34-33-26)21-8-5-9-23(35-2)27(21)37-16-17-10-12-19(30)13-11-17/h4-14,24H,3,16,32H2,1-2H3,(H,33,34).

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

6-amino-3-(3-ethoxyphenyl)-4-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 512.54 g/mol, XLogP of 5.42, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-3-(3-ethoxyphenyl)-4-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 4686248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).