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

C19H21Cl2F3N4O2 — CID 21070983

IUPAC1-[4-(4-chloro-3-ethoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCCOc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)CC2)ccc1Cl
InChIInChI=1S/C19H21Cl2F3N4O2/c1-3-30-15-10-13(4-5-14(15)20)26-6-8-27(9-7-26)16(29)11-28-12(2)17(21)18(25-28)19(22,23)24/h4-5,10H,3,6-9,11H2,1-2H3
InChIKeyDERJUQSPGPHSQT-UHFFFAOYSA-N
MW465.30 g/mol
LogP4.26
Rot. Bonds5

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

1-[4-(4-chloro-3-ethoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 21070983) has the molecular formula C19H21Cl2F3N4O2 and a molecular weight of 465.30 g/mol. Its IUPAC name is 1-[4-(4-chloro-3-ethoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-chloro-3-ethoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
PubChem CID21070983
Molecular FormulaC19H21Cl2F3N4O2
Molecular Weight465.30 g/mol
Exact Mass464.10
IUPAC Name1-[4-(4-chloro-3-ethoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCCOc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)CC2)ccc1Cl
InChIInChI=1S/C19H21Cl2F3N4O2/c1-3-30-15-10-13(4-5-14(15)20)26-6-8-27(9-7-26)16(29)11-28-12(2)17(21)18(25-28)19(22,23)24/h4-5,10H,3,6-9,11H2,1-2H3
InChIKeyDERJUQSPGPHSQT-UHFFFAOYSA-N
XLogP4.26
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.30
LogP ≤ 54.26
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-ethoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-[4-(4-chloro-3-ethoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 21070983) is 1-[4-(4-chloro-3-ethoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[4-(4-chloro-3-ethoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[4-(4-chloro-3-ethoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is CCOc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)CC2)ccc1Cl.
What is the InChIKey of 1-[4-(4-chloro-3-ethoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is DERJUQSPGPHSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2F3N4O2/c1-3-30-15-10-13(4-5-14(15)20)26-6-8-27(9-7-26)16(29)11-28-12(2)17(21)18(25-28)19(22,23)24/h4-5,10H,3,6-9,11H2,1-2H3.
What are the key properties of 1-[4-(4-chloro-3-ethoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
1-[4-(4-chloro-3-ethoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 465.30 g/mol, XLogP of 4.26, 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-ethoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 21070983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).