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

C18H20ClF3N4O2 — CID 21071096

IUPAC2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)CC2)cc1
InChIInChI=1S/C18H20ClF3N4O2/c1-12-16(19)17(18(20,21)22)23-26(12)11-15(27)25-9-7-24(8-10-25)13-3-5-14(28-2)6-4-13/h3-6H,7-11H2,1-2H3
InChIKeyCYBYHKCWHVLMLF-UHFFFAOYSA-N
MW416.83 g/mol
LogP3.22
Rot. Bonds4

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

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 21071096) has the molecular formula C18H20ClF3N4O2 and a molecular weight of 416.83 g/mol. Its IUPAC name is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
PubChem CID21071096
Molecular FormulaC18H20ClF3N4O2
Molecular Weight416.83 g/mol
Exact Mass416.12
IUPAC Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)CC2)cc1
InChIInChI=1S/C18H20ClF3N4O2/c1-12-16(19)17(18(20,21)22)23-26(12)11-15(27)25-9-7-24(8-10-25)13-3-5-14(28-2)6-4-13/h3-6H,7-11H2,1-2H3
InChIKeyCYBYHKCWHVLMLF-UHFFFAOYSA-N
XLogP3.22
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.83
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone (CID 21071096) is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone is COc1ccc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)CC2)cc1.
What is the InChIKey of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
The InChIKey is CYBYHKCWHVLMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClF3N4O2/c1-12-16(19)17(18(20,21)22)23-26(12)11-15(27)25-9-7-24(8-10-25)13-3-5-14(28-2)6-4-13/h3-6H,7-11H2,1-2H3.
What are the key properties of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone?
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 416.83 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 21071096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).