6-amino-4-[5-[(3-bromophenoxy)methyl]furan-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

C19H15BrN4O3 — CID 4188506

About 6-amino-4-[5-[(3-bromophenoxy)methyl]furan-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

6-amino-4-[5-[(3-bromophenoxy)methyl]furan-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 4188506) has the molecular formula C19H15BrN4O3 and a molecular weight of 427.26 g/mol. Its IUPAC name is 6-amino-4-[5-[(3-bromophenoxy)methyl]furan-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

• Compound Name: 6-amino-4-[5-[(3-bromophenoxy)methyl]furan-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
• PubChem CID: 4188506
• Molecular Formula: C19H15BrN4O3
• Molecular Weight: 427.26 g/mol
• Exact Mass: 426.03
• IUPAC Name: 6-amino-4-[5-[(3-bromophenoxy)methyl]furan-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
• SMILES: Cc1[nH]nc2c1C(c1ccc(COc3cccc(Br)c3)o1)C(C#N)=C(N)O2
• InChI: InChI=1S/C19H15BrN4O3/c1-10-16-17(14(8-21)18(22)27-19(16)24-23-10)15-6-5-13(26-15)9-25-12-4-2-3-11(20)7-12/h2-7,17H,9,22H2,1H3,(H,23,24)
• InChIKey: CPHCHSFLORHICM-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 110.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.26
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-[5-[(3-bromophenoxy)methyl]furan-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?

The IUPAC name of 6-amino-4-[5-[(3-bromophenoxy)methyl]furan-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 4188506) is 6-amino-4-[5-[(3-bromophenoxy)methyl]furan-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

What is the SMILES notation for 6-amino-4-[5-[(3-bromophenoxy)methyl]furan-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?

The canonical SMILES for 6-amino-4-[5-[(3-bromophenoxy)methyl]furan-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is Cc1[nH]nc2c1C(c1ccc(COc3cccc(Br)c3)o1)C(C#N)=C(N)O2.

What is the InChIKey of 6-amino-4-[5-[(3-bromophenoxy)methyl]furan-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?

The InChIKey is CPHCHSFLORHICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN4O3/c1-10-16-17(14(8-21)18(22)27-19(16)24-23-10)15-6-5-13(26-15)9-25-12-4-2-3-11(20)7-12/h2-7,17H,9,22H2,1H3,(H,23,24).

What are the key properties of 6-amino-4-[5-[(3-bromophenoxy)methyl]furan-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?

6-amino-4-[5-[(3-bromophenoxy)methyl]furan-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 427.26 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-4-[5-[(3-bromophenoxy)methyl]furan-2-yl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 4188506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).