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

C22H18BrN5O3 — CID 5032163

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

2-[4-(6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenoxy]-N-(4-bromophenyl)acetamide (PubChem CID 5032163) has the molecular formula C22H18BrN5O3 and a molecular weight of 480.32 g/mol. Its IUPAC name is 2-[4-(6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenoxy]-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)phenoxy]-N-(4-bromophenyl)acetamide
• PubChem CID: 5032163
• Molecular Formula: C22H18BrN5O3
• Molecular Weight: 480.32 g/mol
• Exact Mass: 479.06
• IUPAC Name: 2-[4-(6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenoxy]-N-(4-bromophenyl)acetamide
• SMILES: Cc1[nH]nc2c1C(c1ccc(OCC(=O)Nc3ccc(Br)cc3)cc1)C(C#N)=C(N)O2
• InChI: InChI=1S/C22H18BrN5O3/c1-12-19-20(17(10-24)21(25)31-22(19)28-27-12)13-2-8-16(9-3-13)30-11-18(29)26-15-6-4-14(23)5-7-15/h2-9,20H,11,25H2,1H3,(H,26,29)(H,27,28)
• InChIKey: LSBPEGPODBBITG-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 126.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.32
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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)phenoxy]-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)phenoxy]-N-(4-bromophenyl)acetamide (CID 5032163) is 2-[4-(6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenoxy]-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)phenoxy]-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)phenoxy]-N-(4-bromophenyl)acetamide is Cc1[nH]nc2c1C(c1ccc(OCC(=O)Nc3ccc(Br)cc3)cc1)C(C#N)=C(N)O2.

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

The InChIKey is LSBPEGPODBBITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN5O3/c1-12-19-20(17(10-24)21(25)31-22(19)28-27-12)13-2-8-16(9-3-13)30-11-18(29)26-15-6-4-14(23)5-7-15/h2-9,20H,11,25H2,1H3,(H,26,29)(H,27,28).

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

2-[4-(6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)phenoxy]-N-(4-bromophenyl)acetamide has a molecular weight of 480.32 g/mol, XLogP of 3.72, 5 rotatable bonds, 3 hydrogen bond donors, and 6 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)phenoxy]-N-(4-bromophenyl)acetamide is sourced from PubChem (CID 5032163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).