5-amino-3-[(Z)-2-[5-(3-chloro-4-methylphenyl)furan-2-yl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile

C20H16ClN5O2 — CID 5287169

About 5-amino-3-[(Z)-2-[5-(3-chloro-4-methylphenyl)furan-2-yl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile

5-amino-3-[(Z)-2-[5-(3-chloro-4-methylphenyl)furan-2-yl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (PubChem CID 5287169) has the molecular formula C20H16ClN5O2 and a molecular weight of 393.83 g/mol. Its IUPAC name is 5-amino-3-[(Z)-2-[5-(3-chloro-4-methylphenyl)furan-2-yl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.

Molecular Properties

• Compound Name: 5-amino-3-[(Z)-2-[5-(3-chloro-4-methylphenyl)furan-2-yl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
• PubChem CID: 5287169
• Molecular Formula: C20H16ClN5O2
• Molecular Weight: 393.83 g/mol
• Exact Mass: 393.10
• IUPAC Name: 5-amino-3-[(Z)-2-[5-(3-chloro-4-methylphenyl)furan-2-yl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
• SMILES: Cc1ccc(-c2ccc(/C=C(\C#N)c3nn(CCO)c(N)c3C#N)o2)cc1Cl
• InChI: InChI=1S/C20H16ClN5O2/c1-12-2-3-13(9-17(12)21)18-5-4-15(28-18)8-14(10-22)19-16(11-23)20(24)26(25-19)6-7-27/h2-5,8-9,27H,6-7,24H2,1H3/b14-8+
• InChIKey: DIDSSXCQLDCECA-RIYZIHGNSA-N
• XLogP: 3.62
• TPSA: 124.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.83
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
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-[(Z)-2-[5-(3-chloro-4-methylphenyl)furan-2-yl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?

The IUPAC name of 5-amino-3-[(Z)-2-[5-(3-chloro-4-methylphenyl)furan-2-yl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (CID 5287169) is 5-amino-3-[(Z)-2-[5-(3-chloro-4-methylphenyl)furan-2-yl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.

What is the SMILES notation for 5-amino-3-[(Z)-2-[5-(3-chloro-4-methylphenyl)furan-2-yl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?

The canonical SMILES for 5-amino-3-[(Z)-2-[5-(3-chloro-4-methylphenyl)furan-2-yl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is Cc1ccc(-c2ccc(/C=C(\C#N)c3nn(CCO)c(N)c3C#N)o2)cc1Cl.

What is the InChIKey of 5-amino-3-[(Z)-2-[5-(3-chloro-4-methylphenyl)furan-2-yl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?

The InChIKey is DIDSSXCQLDCECA-RIYZIHGNSA-N. The full InChI is InChI=1S/C20H16ClN5O2/c1-12-2-3-13(9-17(12)21)18-5-4-15(28-18)8-14(10-22)19-16(11-23)20(24)26(25-19)6-7-27/h2-5,8-9,27H,6-7,24H2,1H3/b14-8+.

What are the key properties of 5-amino-3-[(Z)-2-[5-(3-chloro-4-methylphenyl)furan-2-yl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?

5-amino-3-[(Z)-2-[5-(3-chloro-4-methylphenyl)furan-2-yl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile has a molecular weight of 393.83 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-[(Z)-2-[5-(3-chloro-4-methylphenyl)furan-2-yl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 5287169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).