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

C20H23Cl2F3N4O2 — CID 21071070

IUPAC1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C(C)C)CC2)ccc1Cl
InChIInChI=1S/C20H23Cl2F3N4O2/c1-12(2)18-17(22)19(20(23,24)25)26-29(18)11-16(30)28-8-6-27(7-9-28)13-4-5-14(21)15(10-13)31-3/h4-5,10,12H,6-9,11H2,1-3H3
InChIKeyJMGHQLHLSYMMBM-UHFFFAOYSA-N
MW479.33 g/mol
LogP4.69
Rot. Bonds5

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

1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 21071070) has the molecular formula C20H23Cl2F3N4O2 and a molecular weight of 479.33 g/mol. Its IUPAC name is 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
PubChem CID21071070
Molecular FormulaC20H23Cl2F3N4O2
Molecular Weight479.33 g/mol
Exact Mass478.12
IUPAC Name1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C(C)C)CC2)ccc1Cl
InChIInChI=1S/C20H23Cl2F3N4O2/c1-12(2)18-17(22)19(20(23,24)25)26-29(18)11-16(30)28-8-6-27(7-9-28)13-4-5-14(21)15(10-13)31-3/h4-5,10,12H,6-9,11H2,1-3H3
InChIKeyJMGHQLHLSYMMBM-UHFFFAOYSA-N
XLogP4.69
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.33
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 21071070) is 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C(C)C)CC2)ccc1Cl.
What is the InChIKey of 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is JMGHQLHLSYMMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2F3N4O2/c1-12(2)18-17(22)19(20(23,24)25)26-29(18)11-16(30)28-8-6-27(7-9-28)13-4-5-14(21)15(10-13)31-3/h4-5,10,12H,6-9,11H2,1-3H3.
What are the key properties of 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 479.33 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 21071070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).