[1-(4-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C26H23ClF3N5O — CID 3579029

About [1-(4-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

[1-(4-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 3579029) has the molecular formula C26H23ClF3N5O and a molecular weight of 513.95 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [1-(4-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
• PubChem CID: 3579029
• Molecular Formula: C26H23ClF3N5O
• Molecular Weight: 513.95 g/mol
• Exact Mass: 513.15
• IUPAC Name: [1-(4-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
• SMILES: Cn1cccc1-c1cc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)n(-c2ccc(Cl)cc2)n1
• InChI: InChI=1S/C26H23ClF3N5O/c1-32-11-3-6-23(32)22-17-24(35(31-22)20-9-7-19(27)8-10-20)25(36)34-14-12-33(13-15-34)21-5-2-4-18(16-21)26(28,29)30/h2-11,16-17H,12-15H2,1H3
• InChIKey: BPMWIBSBORPSNV-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 46.30 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.95
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?

The IUPAC name of [1-(4-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 3579029) is [1-(4-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

What is the SMILES notation for [1-(4-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?

The canonical SMILES for [1-(4-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is Cn1cccc1-c1cc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)n(-c2ccc(Cl)cc2)n1.

What is the InChIKey of [1-(4-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?

The InChIKey is BPMWIBSBORPSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF3N5O/c1-32-11-3-6-23(32)22-17-24(35(31-22)20-9-7-19(27)8-10-20)25(36)34-14-12-33(13-15-34)21-5-2-4-18(16-21)26(28,29)30/h2-11,16-17H,12-15H2,1H3.

What are the key properties of [1-(4-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?

[1-(4-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 513.95 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(4-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 3579029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).