acetylene;1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2-ethoxy-2-oxoethyl)pyrazole-3-carboxylic acid;ethane

C24H24Cl2N2O4 — CID 143816722

About acetylene;1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2-ethoxy-2-oxoethyl)pyrazole-3-carboxylic acid;ethane

acetylene;1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2-ethoxy-2-oxoethyl)pyrazole-3-carboxylic acid;ethane (PubChem CID 143816722) has the molecular formula C24H24Cl2N2O4 and a molecular weight of 475.37 g/mol. Its IUPAC name is acetylene;1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2-ethoxy-2-oxoethyl)pyrazole-3-carboxylic acid;ethane.

Molecular Properties

• Compound Name: acetylene;1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2-ethoxy-2-oxoethyl)pyrazole-3-carboxylic acid;ethane
• PubChem CID: 143816722
• Molecular Formula: C24H24Cl2N2O4
• Molecular Weight: 475.37 g/mol
• Exact Mass: 474.11
• IUPAC Name: acetylene;1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2-ethoxy-2-oxoethyl)pyrazole-3-carboxylic acid;ethane
• SMILES: C#C.CC.CCOC(=O)Cc1c(C(=O)O)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
• InChI: InChI=1S/C20H16Cl2N2O4.C2H6.C2H2/c1-2-28-17(25)11-14-18(20(26)27)23-24(16-6-4-3-5-15(16)22)19(14)12-7-9-13(21)10-8-12;2*1-2/h3-10H,2,11H2,1H3,(H,26,27);1-2H3;1-2H
• InChIKey: ZRUNENCKUVJBAP-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 81.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.37
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetylene;1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2-ethoxy-2-oxoethyl)pyrazole-3-carboxylic acid;ethane?

The IUPAC name of acetylene;1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2-ethoxy-2-oxoethyl)pyrazole-3-carboxylic acid;ethane (CID 143816722) is acetylene;1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2-ethoxy-2-oxoethyl)pyrazole-3-carboxylic acid;ethane.

What is the SMILES notation for acetylene;1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2-ethoxy-2-oxoethyl)pyrazole-3-carboxylic acid;ethane?

The canonical SMILES for acetylene;1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2-ethoxy-2-oxoethyl)pyrazole-3-carboxylic acid;ethane is C#C.CC.CCOC(=O)Cc1c(C(=O)O)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1.

What is the InChIKey of acetylene;1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2-ethoxy-2-oxoethyl)pyrazole-3-carboxylic acid;ethane?

The InChIKey is ZRUNENCKUVJBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N2O4.C2H6.C2H2/c1-2-28-17(25)11-14-18(20(26)27)23-24(16-6-4-3-5-15(16)22)19(14)12-7-9-13(21)10-8-12;2*1-2/h3-10H,2,11H2,1H3,(H,26,27);1-2H3;1-2H.

What are the key properties of acetylene;1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2-ethoxy-2-oxoethyl)pyrazole-3-carboxylic acid;ethane?

acetylene;1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2-ethoxy-2-oxoethyl)pyrazole-3-carboxylic acid;ethane has a molecular weight of 475.37 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2-ethoxy-2-oxoethyl)pyrazole-3-carboxylic acid;ethane is sourced from PubChem (CID 143816722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).