4-(2-chloroethyl)-1-(4-methoxyphenyl)-3-N-methyl-5-N-[4-(2-oxopiperidin-1-yl)phenyl]pyrazole-3,5-dicarboxamide;ethane

C28H34ClN5O4 — CID 142399111

About 4-(2-chloroethyl)-1-(4-methoxyphenyl)-3-N-methyl-5-N-[4-(2-oxopiperidin-1-yl)phenyl]pyrazole-3,5-dicarboxamide;ethane

4-(2-chloroethyl)-1-(4-methoxyphenyl)-3-N-methyl-5-N-[4-(2-oxopiperidin-1-yl)phenyl]pyrazole-3,5-dicarboxamide;ethane (PubChem CID 142399111) has the molecular formula C28H34ClN5O4 and a molecular weight of 540.06 g/mol. Its IUPAC name is 4-(2-chloroethyl)-1-(4-methoxyphenyl)-3-N-methyl-5-N-[4-(2-oxopiperidin-1-yl)phenyl]pyrazole-3,5-dicarboxamide;ethane.

Molecular Properties

• Compound Name: 4-(2-chloroethyl)-1-(4-methoxyphenyl)-3-N-methyl-5-N-[4-(2-oxopiperidin-1-yl)phenyl]pyrazole-3,5-dicarboxamide;ethane
• PubChem CID: 142399111
• Molecular Formula: C28H34ClN5O4
• Molecular Weight: 540.06 g/mol
• Exact Mass: 539.23
• IUPAC Name: 4-(2-chloroethyl)-1-(4-methoxyphenyl)-3-N-methyl-5-N-[4-(2-oxopiperidin-1-yl)phenyl]pyrazole-3,5-dicarboxamide;ethane
• SMILES: CC.CNC(=O)c1nn(-c2ccc(OC)cc2)c(C(=O)Nc2ccc(N3CCCCC3=O)cc2)c1CCCl
• InChI: InChI=1S/C26H28ClN5O4.C2H6/c1-28-25(34)23-21(14-15-27)24(32(30-23)19-10-12-20(36-2)13-11-19)26(35)29-17-6-8-18(9-7-17)31-16-4-3-5-22(31)33;1-2/h6-13H,3-5,14-16H2,1-2H3,(H,28,34)(H,29,35);1-2H3
• InChIKey: WFAFSYPZMGTIQI-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 105.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.06
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethyl)-1-(4-methoxyphenyl)-3-N-methyl-5-N-[4-(2-oxopiperidin-1-yl)phenyl]pyrazole-3,5-dicarboxamide;ethane?

The IUPAC name of 4-(2-chloroethyl)-1-(4-methoxyphenyl)-3-N-methyl-5-N-[4-(2-oxopiperidin-1-yl)phenyl]pyrazole-3,5-dicarboxamide;ethane (CID 142399111) is 4-(2-chloroethyl)-1-(4-methoxyphenyl)-3-N-methyl-5-N-[4-(2-oxopiperidin-1-yl)phenyl]pyrazole-3,5-dicarboxamide;ethane.

What is the SMILES notation for 4-(2-chloroethyl)-1-(4-methoxyphenyl)-3-N-methyl-5-N-[4-(2-oxopiperidin-1-yl)phenyl]pyrazole-3,5-dicarboxamide;ethane?

The canonical SMILES for 4-(2-chloroethyl)-1-(4-methoxyphenyl)-3-N-methyl-5-N-[4-(2-oxopiperidin-1-yl)phenyl]pyrazole-3,5-dicarboxamide;ethane is CC.CNC(=O)c1nn(-c2ccc(OC)cc2)c(C(=O)Nc2ccc(N3CCCCC3=O)cc2)c1CCCl.

What is the InChIKey of 4-(2-chloroethyl)-1-(4-methoxyphenyl)-3-N-methyl-5-N-[4-(2-oxopiperidin-1-yl)phenyl]pyrazole-3,5-dicarboxamide;ethane?

The InChIKey is WFAFSYPZMGTIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O4.C2H6/c1-28-25(34)23-21(14-15-27)24(32(30-23)19-10-12-20(36-2)13-11-19)26(35)29-17-6-8-18(9-7-17)31-16-4-3-5-22(31)33;1-2/h6-13H,3-5,14-16H2,1-2H3,(H,28,34)(H,29,35);1-2H3.

What are the key properties of 4-(2-chloroethyl)-1-(4-methoxyphenyl)-3-N-methyl-5-N-[4-(2-oxopiperidin-1-yl)phenyl]pyrazole-3,5-dicarboxamide;ethane?

4-(2-chloroethyl)-1-(4-methoxyphenyl)-3-N-methyl-5-N-[4-(2-oxopiperidin-1-yl)phenyl]pyrazole-3,5-dicarboxamide;ethane has a molecular weight of 540.06 g/mol, XLogP of 4.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chloroethyl)-1-(4-methoxyphenyl)-3-N-methyl-5-N-[4-(2-oxopiperidin-1-yl)phenyl]pyrazole-3,5-dicarboxamide;ethane is sourced from PubChem (CID 142399111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).