1-[1-(4-chloro-3-methoxyphenyl)-3-methylpiperazin-1-ium-1-yl]-2-[4-chloro-3-(3-methoxyphenyl)-5-(trifluoromethyl)pyrazol-1-yl]ethanone

C25H26Cl2F3N4O3+ — CID 68653511

IUPAC1-[1-(4-chloro-3-methoxyphenyl)-3-methylpiperazin-1-ium-1-yl]-2-[4-chloro-3-(3-methoxyphenyl)-5-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCOc1cccc(-c2nn(CC(=O)[N+]3(c4ccc(Cl)c(OC)c4)CCNC(C)C3)c(C(F)(F)F)c2Cl)c1
InChIInChI=1S/C25H26Cl2F3N4O3/c1-15-14-34(10-9-31-15,17-7-8-19(26)20(12-17)37-3)21(35)13-33-24(25(28,29)30)22(27)23(32-33)16-5-4-6-18(11-16)36-2/h4-8,11-12,15,31H,9-10,13-14H2,1-3H3/q+1
InChIKeyOFNZMJJCKXLRHE-UHFFFAOYSA-N
MW558.41 g/mol
LogP5.42
Rot. Bonds6

About 1-[1-(4-chloro-3-methoxyphenyl)-3-methylpiperazin-1-ium-1-yl]-2-[4-chloro-3-(3-methoxyphenyl)-5-(trifluoromethyl)pyrazol-1-yl]ethanone

1-[1-(4-chloro-3-methoxyphenyl)-3-methylpiperazin-1-ium-1-yl]-2-[4-chloro-3-(3-methoxyphenyl)-5-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 68653511) has the molecular formula C25H26Cl2F3N4O3+ and a molecular weight of 558.41 g/mol. Its IUPAC name is 1-[1-(4-chloro-3-methoxyphenyl)-3-methylpiperazin-1-ium-1-yl]-2-[4-chloro-3-(3-methoxyphenyl)-5-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[1-(4-chloro-3-methoxyphenyl)-3-methylpiperazin-1-ium-1-yl]-2-[4-chloro-3-(3-methoxyphenyl)-5-(trifluoromethyl)pyrazol-1-yl]ethanone
PubChem CID68653511
Molecular FormulaC25H26Cl2F3N4O3+
Molecular Weight558.41 g/mol
Exact Mass557.13
IUPAC Name1-[1-(4-chloro-3-methoxyphenyl)-3-methylpiperazin-1-ium-1-yl]-2-[4-chloro-3-(3-methoxyphenyl)-5-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCOc1cccc(-c2nn(CC(=O)[N+]3(c4ccc(Cl)c(OC)c4)CCNC(C)C3)c(C(F)(F)F)c2Cl)c1
InChIInChI=1S/C25H26Cl2F3N4O3/c1-15-14-34(10-9-31-15,17-7-8-19(26)20(12-17)37-3)21(35)13-33-24(25(28,29)30)22(27)23(32-33)16-5-4-6-18(11-16)36-2/h4-8,11-12,15,31H,9-10,13-14H2,1-3H3/q+1
InChIKeyOFNZMJJCKXLRHE-UHFFFAOYSA-N
XLogP5.42
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.41
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chloro-3-methoxyphenyl)-3-methylpiperazin-1-ium-1-yl]-2-[4-chloro-3-(3-methoxyphenyl)-5-(trifluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-[1-(4-chloro-3-methoxyphenyl)-3-methylpiperazin-1-ium-1-yl]-2-[4-chloro-3-(3-methoxyphenyl)-5-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 68653511) is 1-[1-(4-chloro-3-methoxyphenyl)-3-methylpiperazin-1-ium-1-yl]-2-[4-chloro-3-(3-methoxyphenyl)-5-(trifluoromethyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[1-(4-chloro-3-methoxyphenyl)-3-methylpiperazin-1-ium-1-yl]-2-[4-chloro-3-(3-methoxyphenyl)-5-(trifluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[1-(4-chloro-3-methoxyphenyl)-3-methylpiperazin-1-ium-1-yl]-2-[4-chloro-3-(3-methoxyphenyl)-5-(trifluoromethyl)pyrazol-1-yl]ethanone is COc1cccc(-c2nn(CC(=O)[N+]3(c4ccc(Cl)c(OC)c4)CCNC(C)C3)c(C(F)(F)F)c2Cl)c1.
What is the InChIKey of 1-[1-(4-chloro-3-methoxyphenyl)-3-methylpiperazin-1-ium-1-yl]-2-[4-chloro-3-(3-methoxyphenyl)-5-(trifluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is OFNZMJJCKXLRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2F3N4O3/c1-15-14-34(10-9-31-15,17-7-8-19(26)20(12-17)37-3)21(35)13-33-24(25(28,29)30)22(27)23(32-33)16-5-4-6-18(11-16)36-2/h4-8,11-12,15,31H,9-10,13-14H2,1-3H3/q+1.
What are the key properties of 1-[1-(4-chloro-3-methoxyphenyl)-3-methylpiperazin-1-ium-1-yl]-2-[4-chloro-3-(3-methoxyphenyl)-5-(trifluoromethyl)pyrazol-1-yl]ethanone?
1-[1-(4-chloro-3-methoxyphenyl)-3-methylpiperazin-1-ium-1-yl]-2-[4-chloro-3-(3-methoxyphenyl)-5-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 558.41 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chloro-3-methoxyphenyl)-3-methylpiperazin-1-ium-1-yl]-2-[4-chloro-3-(3-methoxyphenyl)-5-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 68653511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).