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

C22H32ClF3N4O2 — CID 142843262

IUPAC2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone;ethane
SMILESCC.CC.COc1ccccc1N1CCN(C(=O)Cn2nc(C(F)(F)F)c(Cl)c2C)CC1
InChIInChI=1S/C18H20ClF3N4O2.2C2H6/c1-12-16(19)17(18(20,21)22)23-26(12)11-15(27)25-9-7-24(8-10-25)13-5-3-4-6-14(13)28-2;2*1-2/h3-6H,7-11H2,1-2H3;2*1-2H3
InChIKeyLJYSKFDUVRDEPG-UHFFFAOYSA-N
MW476.97 g/mol
LogP5.27
Rot. Bonds4

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

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone;ethane (PubChem CID 142843262) has the molecular formula C22H32ClF3N4O2 and a molecular weight of 476.97 g/mol. Its IUPAC name is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone;ethane.

Molecular Properties

Compound Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone;ethane
PubChem CID142843262
Molecular FormulaC22H32ClF3N4O2
Molecular Weight476.97 g/mol
Exact Mass476.22
IUPAC Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone;ethane
SMILESCC.CC.COc1ccccc1N1CCN(C(=O)Cn2nc(C(F)(F)F)c(Cl)c2C)CC1
InChIInChI=1S/C18H20ClF3N4O2.2C2H6/c1-12-16(19)17(18(20,21)22)23-26(12)11-15(27)25-9-7-24(8-10-25)13-5-3-4-6-14(13)28-2;2*1-2/h3-6H,7-11H2,1-2H3;2*1-2H3
InChIKeyLJYSKFDUVRDEPG-UHFFFAOYSA-N
XLogP5.27
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.97
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(4-chloro-2-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 21071087
1-[4-(4-bromo-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;ethane
CID 142843343
1-[4-(3-bromo-4-chloro-5-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 71719254
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 1370410
2-[4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]-4-methoxybenzaldehyde
CID 162580927
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 35293166
1-[4-[4-chloro-2-(2-iminoacetyl)-5-methoxyphenyl]piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 90946095
1-[4-[4-chloro-5-methoxy-2-(methoxyiminomethyl)phenyl]piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 76580137
1-[4-[3-(aminomethyl)-4-chloro-5-methoxyphenyl]piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 71718023
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;methyl 5-chloro-2-[4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]-4-methoxybenzoate;methyl 5-chloro-4-methoxy-2-piperazin-1-ylbenzoate
CID 159956520
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-propan-2-yloxyphenyl)piperazin-1-yl]ethanone;ethane
CID 142843297
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 143061684

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone;ethane?
The IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone;ethane (CID 142843262) is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone;ethane.
What is the SMILES notation for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone;ethane?
The canonical SMILES for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone;ethane is CC.CC.COc1ccccc1N1CCN(C(=O)Cn2nc(C(F)(F)F)c(Cl)c2C)CC1.
What is the InChIKey of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone;ethane?
The InChIKey is LJYSKFDUVRDEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClF3N4O2.2C2H6/c1-12-16(19)17(18(20,21)22)23-26(12)11-15(27)25-9-7-24(8-10-25)13-5-3-4-6-14(13)28-2;2*1-2/h3-6H,7-11H2,1-2H3;2*1-2H3.
What are the key properties of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone;ethane?
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone;ethane has a molecular weight of 476.97 g/mol, XLogP of 5.27, 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-(2-methoxyphenyl)piperazin-1-yl]ethanone;ethane is sourced from PubChem (CID 142843262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).