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

C18H20ClF3N4O — CID 21071108

IUPAC2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone
SMILESCc1ccc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)CC2)cc1
InChIInChI=1S/C18H20ClF3N4O/c1-12-3-5-14(6-4-12)24-7-9-25(10-8-24)15(27)11-26-13(2)16(19)17(23-26)18(20,21)22/h3-6H,7-11H2,1-2H3
InChIKeyGPHYWGCAVGTJJE-UHFFFAOYSA-N
MW400.83 g/mol
LogP3.52
Rot. Bonds3

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

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone (PubChem CID 21071108) has the molecular formula C18H20ClF3N4O and a molecular weight of 400.83 g/mol. Its IUPAC name is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone
PubChem CID21071108
Molecular FormulaC18H20ClF3N4O
Molecular Weight400.83 g/mol
Exact Mass400.13
IUPAC Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone
SMILESCc1ccc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)CC2)cc1
InChIInChI=1S/C18H20ClF3N4O/c1-12-3-5-14(6-4-12)24-7-9-25(10-8-24)15(27)11-26-13(2)16(19)17(23-26)18(20,21)22/h3-6H,7-11H2,1-2H3
InChIKeyGPHYWGCAVGTJJE-UHFFFAOYSA-N
XLogP3.52
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.83
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-({4-[6-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridin-1-yl]phenyl}methyl)-2-pyrrolidinone
CID 24951944
2-[4-Chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 1370410
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 5302443
N-benzyl-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 653962
1-[4-(4-Bromo-phenyl)-piperazin-1-yl]-2-(4-chloro-5-methyl-3-trifluoromethyl-pyrazol-1yl)-ethanone
CID 21070982
1-[4-(4-Chloro-3-methyl-phenyl)-piperazin-1-yl]-2-(4-chloro-5-methyl-3-trifluoromethyl-pyrazol-1-yl)-ethanone
CID 21070993
2-(4-Chloro-5-methyl-3-trifluoromethyl-pyrazol-1-yl)-1-[4-(4-chloro-phenyl)-piperazin-1-yl]-ethanone
CID 21071094
N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide
CID 6906806
N-methyl-N-phenyl-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]acetamide
CID 168281025
N-methyl-2-[5-methyl-3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-2-yl]-N-phenylacetamide
CID 168281141
N-methyl-N-phenyl-2-[3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-2-yl]acetamide
CID 168282890
N-methyl-N-phenyl-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetamide
CID 807838

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone (CID 21071108) is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone is Cc1ccc(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-methylphenyl)piperazin-1-yl]ethanone?
The InChIKey is GPHYWGCAVGTJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClF3N4O/c1-12-3-5-14(6-4-12)24-7-9-25(10-8-24)15(27)11-26-13(2)16(19)17(23-26)18(20,21)22/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-methylphenyl)piperazin-1-yl]ethanone?
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-methylphenyl)piperazin-1-yl]ethanone has a molecular weight of 400.83 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 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-methylphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 21071108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).