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

C18H20ClF3N4O2 — CID 21071083

IUPAC2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1cccc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)CC2)c1
InChIInChI=1S/C18H20ClF3N4O2/c1-12-16(19)17(18(20,21)22)23-26(12)11-15(27)25-8-6-24(7-9-25)13-4-3-5-14(10-13)28-2/h3-5,10H,6-9,11H2,1-2H3
InChIKeyGJORGSVJQAGZKK-UHFFFAOYSA-N
MW416.83 g/mol
LogP3.22
Rot. Bonds4

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

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 21071083) 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-(3-methoxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
PubChem CID21071083
Molecular FormulaC18H20ClF3N4O2
Molecular Weight416.83 g/mol
Exact Mass416.12
IUPAC Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1cccc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)CC2)c1
InChIInChI=1S/C18H20ClF3N4O2/c1-12-16(19)17(18(20,21)22)23-26(12)11-15(27)25-8-6-24(7-9-25)13-4-3-5-14(10-13)28-2/h3-5,10H,6-9,11H2,1-2H3
InChIKeyGJORGSVJQAGZKK-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

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Related Compounds

1-[4-(4-Chloro-3-methoxy-phenyl)-piperazin-1-yl]-2-(4-chloro-5-methyl-3-trifluoromethyl-pyrazol-1-yl)-ethanone
CID 21070989
2-[5-(Aminomethyl)-4-chloro-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
CID 11236656
2-[4-Chloro-3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
CID 11351191
1-[4-(4-Chloro-3-ethoxy-phenyl)-piperazin-1-yl]-2-(4-chloro-5-methyl-3-trifluoromethyl-pyrazol-1-yl)-ethanone
CID 21070983
1-[4-(4-Chloro-3-isopropoxy-phenyl)-piperazin-1-yl]-2-(4-chloro-5-methyl-3-trifluoromethyl-pyrazol-1-yl)-ethanone
CID 21070984
2-(3-Amino-4-chloro-5-methyl-pyrazol-1-yl)-1-[4-(4-chloro-3-methoxyphenyl)-piperazin-1-yl]-ethanone
CID 21071046
2-(3-Bromo-4-chloro-5-methylpyrazol-1-yl)-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
CID 57840282
4-Chloro-1-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-methylpyrazole-3-carbonitrile
CID 57840295
1-[2-[4-(4-Chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 57840302
1-[4-(4-Chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-chloro-5-methylpyrazol-1-yl)ethanone
CID 57840312
2-[4-Chloro-3-(hydroxymethyl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
CID 57840315
1-[4-(4-Chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 57840356

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone (CID 21071083) is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone is COc1cccc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)CC2)c1.
What is the InChIKey of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone?
The InChIKey is GJORGSVJQAGZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClF3N4O2/c1-12-16(19)17(18(20,21)22)23-26(12)11-15(27)25-8-6-24(7-9-25)13-4-3-5-14(10-13)28-2/h3-5,10H,6-9,11H2,1-2H3.
What are the key properties of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone?
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(3-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-(3-methoxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 21071083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).