2-[4-(6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)-2-ethoxyphenoxy]-N-(4-bromophenyl)acetamide

C24H22BrN5O4 — CID 3505120

About 2-[4-(6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)-2-ethoxyphenoxy]-N-(4-bromophenyl)acetamide

2-[4-(6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)-2-ethoxyphenoxy]-N-(4-bromophenyl)acetamide (PubChem CID 3505120) has the molecular formula C24H22BrN5O4 and a molecular weight of 524.38 g/mol. Its IUPAC name is 2-[4-(6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)-2-ethoxyphenoxy]-N-(4-bromophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-(6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)-2-ethoxyphenoxy]-N-(4-bromophenyl)acetamide
• PubChem CID: 3505120
• Molecular Formula: C24H22BrN5O4
• Molecular Weight: 524.38 g/mol
• Exact Mass: 523.09
• IUPAC Name: 2-[4-(6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)-2-ethoxyphenoxy]-N-(4-bromophenyl)acetamide
• SMILES: CCOc1cc(C2C(C#N)=C(N)Oc3n[nH]c(C)c32)ccc1OCC(=O)Nc1ccc(Br)cc1
• InChI: InChI=1S/C24H22BrN5O4/c1-3-32-19-10-14(22-17(11-26)23(27)34-24-21(22)13(2)29-30-24)4-9-18(19)33-12-20(31)28-16-7-5-15(25)6-8-16/h4-10,22H,3,12,27H2,1-2H3,(H,28,31)(H,29,30)
• InChIKey: UPZSCJJIESEKDG-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 135.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.38
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)-2-ethoxyphenoxy]-N-(4-bromophenyl)acetamide?

The IUPAC name of 2-[4-(6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)-2-ethoxyphenoxy]-N-(4-bromophenyl)acetamide (CID 3505120) is 2-[4-(6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)-2-ethoxyphenoxy]-N-(4-bromophenyl)acetamide.

What is the SMILES notation for 2-[4-(6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)-2-ethoxyphenoxy]-N-(4-bromophenyl)acetamide?

The canonical SMILES for 2-[4-(6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)-2-ethoxyphenoxy]-N-(4-bromophenyl)acetamide is CCOc1cc(C2C(C#N)=C(N)Oc3n[nH]c(C)c32)ccc1OCC(=O)Nc1ccc(Br)cc1.

What is the InChIKey of 2-[4-(6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)-2-ethoxyphenoxy]-N-(4-bromophenyl)acetamide?

The InChIKey is UPZSCJJIESEKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrN5O4/c1-3-32-19-10-14(22-17(11-26)23(27)34-24-21(22)13(2)29-30-24)4-9-18(19)33-12-20(31)28-16-7-5-15(25)6-8-16/h4-10,22H,3,12,27H2,1-2H3,(H,28,31)(H,29,30).

What are the key properties of 2-[4-(6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)-2-ethoxyphenoxy]-N-(4-bromophenyl)acetamide?

2-[4-(6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)-2-ethoxyphenoxy]-N-(4-bromophenyl)acetamide has a molecular weight of 524.38 g/mol, XLogP of 4.11, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)-2-ethoxyphenoxy]-N-(4-bromophenyl)acetamide is sourced from PubChem (CID 3505120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).