[2-chloro-5-[4-[2-[4-chloro-5-[hydroxy(phenyl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]phenyl]oxidanium

C23H22Cl2F3N4O3+ — CID 143061741

About [2-chloro-5-[4-[2-[4-chloro-5-[hydroxy(phenyl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]phenyl]oxidanium

[2-chloro-5-[4-[2-[4-chloro-5-[hydroxy(phenyl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]phenyl]oxidanium (PubChem CID 143061741) has the molecular formula C23H22Cl2F3N4O3+ and a molecular weight of 530.35 g/mol. Its IUPAC name is [2-chloro-5-[4-[2-[4-chloro-5-[hydroxy(phenyl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]phenyl]oxidanium.

Molecular Properties

• Compound Name: [2-chloro-5-[4-[2-[4-chloro-5-[hydroxy(phenyl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]phenyl]oxidanium
• PubChem CID: 143061741
• Molecular Formula: C23H22Cl2F3N4O3+
• Molecular Weight: 530.35 g/mol
• Exact Mass: 529.10
• IUPAC Name: [2-chloro-5-[4-[2-[4-chloro-5-[hydroxy(phenyl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]phenyl]oxidanium
• SMILES: O=C(Cn1nc(C(F)(F)F)c(Cl)c1C(O)c1ccccc1)N1CCN(c2ccc(Cl)c([OH2+])c2)CC1
• InChI: InChI=1S/C23H21Cl2F3N4O3/c24-16-7-6-15(12-17(16)33)30-8-10-31(11-9-30)18(34)13-32-20(19(25)22(29-32)23(26,27)28)21(35)14-4-2-1-3-5-14/h1-7,12,21,33,35H,8-11,13H2/p+1
• InChIKey: NHXDUSPHSCCZGA-UHFFFAOYSA-O
• XLogP: 4.08
• TPSA: 84.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.35
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-chloro-5-[4-[2-[4-chloro-5-[hydroxy(phenyl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]phenyl]oxidanium?

The IUPAC name of [2-chloro-5-[4-[2-[4-chloro-5-[hydroxy(phenyl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]phenyl]oxidanium (CID 143061741) is [2-chloro-5-[4-[2-[4-chloro-5-[hydroxy(phenyl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]phenyl]oxidanium.

What is the SMILES notation for [2-chloro-5-[4-[2-[4-chloro-5-[hydroxy(phenyl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]phenyl]oxidanium?

The canonical SMILES for [2-chloro-5-[4-[2-[4-chloro-5-[hydroxy(phenyl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]phenyl]oxidanium is O=C(Cn1nc(C(F)(F)F)c(Cl)c1C(O)c1ccccc1)N1CCN(c2ccc(Cl)c([OH2+])c2)CC1.

What is the InChIKey of [2-chloro-5-[4-[2-[4-chloro-5-[hydroxy(phenyl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]phenyl]oxidanium?

The InChIKey is NHXDUSPHSCCZGA-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H21Cl2F3N4O3/c24-16-7-6-15(12-17(16)33)30-8-10-31(11-9-30)18(34)13-32-20(19(25)22(29-32)23(26,27)28)21(35)14-4-2-1-3-5-14/h1-7,12,21,33,35H,8-11,13H2/p+1.

What are the key properties of [2-chloro-5-[4-[2-[4-chloro-5-[hydroxy(phenyl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]phenyl]oxidanium?

[2-chloro-5-[4-[2-[4-chloro-5-[hydroxy(phenyl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]phenyl]oxidanium has a molecular weight of 530.35 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-5-[4-[2-[4-chloro-5-[hydroxy(phenyl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]phenyl]oxidanium is sourced from PubChem (CID 143061741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).