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

C19H21Cl2F3N4O2 — CID 71718646

IUPAC1-[4-(4-chloro-3-methoxy-5-methylphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)CC2)cc(C)c1Cl
InChIInChI=1S/C19H21Cl2F3N4O2/c1-11-8-13(9-14(30-3)16(11)20)26-4-6-27(7-5-26)15(29)10-28-12(2)17(21)18(25-28)19(22,23)24/h8-9H,4-7,10H2,1-3H3
InChIKeyGDNFOMQMDMJSPJ-UHFFFAOYSA-N
MW465.30 g/mol
LogP4.18
Rot. Bonds4

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

1-[4-(4-chloro-3-methoxy-5-methylphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 71718646) has the molecular formula C19H21Cl2F3N4O2 and a molecular weight of 465.30 g/mol. Its IUPAC name is 1-[4-(4-chloro-3-methoxy-5-methylphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-chloro-3-methoxy-5-methylphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
PubChem CID71718646
Molecular FormulaC19H21Cl2F3N4O2
Molecular Weight465.30 g/mol
Exact Mass464.10
IUPAC Name1-[4-(4-chloro-3-methoxy-5-methylphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)CC2)cc(C)c1Cl
InChIInChI=1S/C19H21Cl2F3N4O2/c1-11-8-13(9-14(30-3)16(11)20)26-4-6-27(7-5-26)15(29)10-28-12(2)17(21)18(25-28)19(22,23)24/h8-9H,4-7,10H2,1-3H3
InChIKeyGDNFOMQMDMJSPJ-UHFFFAOYSA-N
XLogP4.18
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.30
LogP ≤ 54.18
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-methoxy-5-methylphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-[4-(4-chloro-3-methoxy-5-methylphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 71718646) is 1-[4-(4-chloro-3-methoxy-5-methylphenyl)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-methoxy-5-methylphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[4-(4-chloro-3-methoxy-5-methylphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)CC2)cc(C)c1Cl.
What is the InChIKey of 1-[4-(4-chloro-3-methoxy-5-methylphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is GDNFOMQMDMJSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2F3N4O2/c1-11-8-13(9-14(30-3)16(11)20)26-4-6-27(7-5-26)15(29)10-28-12(2)17(21)18(25-28)19(22,23)24/h8-9H,4-7,10H2,1-3H3.
What are the key properties of 1-[4-(4-chloro-3-methoxy-5-methylphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
1-[4-(4-chloro-3-methoxy-5-methylphenyl)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 4.18, 4 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-methoxy-5-methylphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 71718646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).