5-amino-3-[2-[5-(5-chloro-2-methoxyphenyl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile

C24H16ClN5O2 — CID 3122070

About 5-amino-3-[2-[5-(5-chloro-2-methoxyphenyl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile

5-amino-3-[2-[5-(5-chloro-2-methoxyphenyl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile (PubChem CID 3122070) has the molecular formula C24H16ClN5O2 and a molecular weight of 441.88 g/mol. Its IUPAC name is 5-amino-3-[2-[5-(5-chloro-2-methoxyphenyl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile.

Molecular Properties

• Compound Name: 5-amino-3-[2-[5-(5-chloro-2-methoxyphenyl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
• PubChem CID: 3122070
• Molecular Formula: C24H16ClN5O2
• Molecular Weight: 441.88 g/mol
• Exact Mass: 441.10
• IUPAC Name: 5-amino-3-[2-[5-(5-chloro-2-methoxyphenyl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
• SMILES: COc1ccc(Cl)cc1-c1ccc(C=C(C#N)c2nn(-c3ccccc3)c(N)c2C#N)o1
• InChI: InChI=1S/C24H16ClN5O2/c1-31-21-9-7-16(25)12-19(21)22-10-8-18(32-22)11-15(13-26)23-20(14-27)24(28)30(29-23)17-5-3-2-4-6-17/h2-12H,28H2,1H3
• InChIKey: QOYQOBHOOQNMSC-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 113.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.88
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[2-[5-(5-chloro-2-methoxyphenyl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile?

The IUPAC name of 5-amino-3-[2-[5-(5-chloro-2-methoxyphenyl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile (CID 3122070) is 5-amino-3-[2-[5-(5-chloro-2-methoxyphenyl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile.

What is the SMILES notation for 5-amino-3-[2-[5-(5-chloro-2-methoxyphenyl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile?

The canonical SMILES for 5-amino-3-[2-[5-(5-chloro-2-methoxyphenyl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile is COc1ccc(Cl)cc1-c1ccc(C=C(C#N)c2nn(-c3ccccc3)c(N)c2C#N)o1.

What is the InChIKey of 5-amino-3-[2-[5-(5-chloro-2-methoxyphenyl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile?

The InChIKey is QOYQOBHOOQNMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClN5O2/c1-31-21-9-7-16(25)12-19(21)22-10-8-18(32-22)11-15(13-26)23-20(14-27)24(28)30(29-23)17-5-3-2-4-6-17/h2-12H,28H2,1H3.

What are the key properties of 5-amino-3-[2-[5-(5-chloro-2-methoxyphenyl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile?

5-amino-3-[2-[5-(5-chloro-2-methoxyphenyl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile has a molecular weight of 441.88 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-[2-[5-(5-chloro-2-methoxyphenyl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile is sourced from PubChem (CID 3122070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).