5-amino-3-[1-cyano-2-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile

C24H21Cl2N5O3 — CID 3111465

About 5-amino-3-[1-cyano-2-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile

5-amino-3-[1-cyano-2-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (PubChem CID 3111465) has the molecular formula C24H21Cl2N5O3 and a molecular weight of 498.37 g/mol. Its IUPAC name is 5-amino-3-[1-cyano-2-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.

Molecular Properties

• Compound Name: 5-amino-3-[1-cyano-2-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
• PubChem CID: 3111465
• Molecular Formula: C24H21Cl2N5O3
• Molecular Weight: 498.37 g/mol
• Exact Mass: 497.10
• IUPAC Name: 5-amino-3-[1-cyano-2-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
• SMILES: CCOc1cc(C=C(C#N)c2nn(CCO)c(N)c2C#N)ccc1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C24H21Cl2N5O3/c1-2-33-22-10-15(3-6-21(22)34-14-16-4-5-18(25)11-20(16)26)9-17(12-27)23-19(13-28)24(29)31(30-23)7-8-32/h3-6,9-11,32H,2,7-8,14,29H2,1H3
• InChIKey: MLWBFODGNRXQRD-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 130.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.37
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[1-cyano-2-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?

The IUPAC name of 5-amino-3-[1-cyano-2-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (CID 3111465) is 5-amino-3-[1-cyano-2-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.

What is the SMILES notation for 5-amino-3-[1-cyano-2-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?

The canonical SMILES for 5-amino-3-[1-cyano-2-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is CCOc1cc(C=C(C#N)c2nn(CCO)c(N)c2C#N)ccc1OCc1ccc(Cl)cc1Cl.

What is the InChIKey of 5-amino-3-[1-cyano-2-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?

The InChIKey is MLWBFODGNRXQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N5O3/c1-2-33-22-10-15(3-6-21(22)34-14-16-4-5-18(25)11-20(16)26)9-17(12-27)23-19(13-28)24(29)31(30-23)7-8-32/h3-6,9-11,32H,2,7-8,14,29H2,1H3.

What are the key properties of 5-amino-3-[1-cyano-2-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?

5-amino-3-[1-cyano-2-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile has a molecular weight of 498.37 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-[1-cyano-2-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 3111465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).