1-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]pyrazole-4-carboxylic acid

C22H28Cl2N4O2 — CID 156704370

About 1-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]pyrazole-4-carboxylic acid

1-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]pyrazole-4-carboxylic acid (PubChem CID 156704370) has the molecular formula C22H28Cl2N4O2 and a molecular weight of 451.40 g/mol. Its IUPAC name is 1-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]pyrazole-4-carboxylic acid
• PubChem CID: 156704370
• Molecular Formula: C22H28Cl2N4O2
• Molecular Weight: 451.40 g/mol
• Exact Mass: 450.16
• IUPAC Name: 1-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]pyrazole-4-carboxylic acid
• SMILES: O=C(O)c1cnn(C2CCC(CCN3CCN(c4cccc(Cl)c4Cl)CC3)CC2)c1
• InChI: InChI=1S/C22H28Cl2N4O2/c23-19-2-1-3-20(21(19)24)27-12-10-26(11-13-27)9-8-16-4-6-18(7-5-16)28-15-17(14-25-28)22(29)30/h1-3,14-16,18H,4-13H2,(H,29,30)
• InChIKey: NSGBINOWLRZNHA-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 61.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.40
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]pyrazole-4-carboxylic acid?

The IUPAC name of 1-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]pyrazole-4-carboxylic acid (CID 156704370) is 1-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]pyrazole-4-carboxylic acid.

What is the SMILES notation for 1-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]pyrazole-4-carboxylic acid?

The canonical SMILES for 1-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]pyrazole-4-carboxylic acid is O=C(O)c1cnn(C2CCC(CCN3CCN(c4cccc(Cl)c4Cl)CC3)CC2)c1.

What is the InChIKey of 1-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]pyrazole-4-carboxylic acid?

The InChIKey is NSGBINOWLRZNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28Cl2N4O2/c23-19-2-1-3-20(21(19)24)27-12-10-26(11-13-27)9-8-16-4-6-18(7-5-16)28-15-17(14-25-28)22(29)30/h1-3,14-16,18H,4-13H2,(H,29,30).

What are the key properties of 1-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]pyrazole-4-carboxylic acid?

1-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]pyrazole-4-carboxylic acid has a molecular weight of 451.40 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 156704370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).