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

C23H20Cl2F4N4O2 — CID 21070986

IUPAC2-[4-chloro-3-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3nc(-c4cccc(F)c4)c(Cl)c3C(F)(F)F)CC2)ccc1Cl
InChIInChI=1S/C23H20Cl2F4N4O2/c1-35-18-12-16(5-6-17(18)24)31-7-9-32(10-8-31)19(34)13-33-22(23(27,28)29)20(25)21(30-33)14-3-2-4-15(26)11-14/h2-6,11-12H,7-10,13H2,1H3
InChIKeyPYAIEGJMALUWBL-UHFFFAOYSA-N
MW531.34 g/mol
LogP5.37
Rot. Bonds5

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

2-[4-chloro-3-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 21070986) has the molecular formula C23H20Cl2F4N4O2 and a molecular weight of 531.34 g/mol. Its IUPAC name is 2-[4-chloro-3-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-chloro-3-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
PubChem CID21070986
Molecular FormulaC23H20Cl2F4N4O2
Molecular Weight531.34 g/mol
Exact Mass530.09
IUPAC Name2-[4-chloro-3-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3nc(-c4cccc(F)c4)c(Cl)c3C(F)(F)F)CC2)ccc1Cl
InChIInChI=1S/C23H20Cl2F4N4O2/c1-35-18-12-16(5-6-17(18)24)31-7-9-32(10-8-31)19(34)13-33-22(23(27,28)29)20(25)21(30-33)14-3-2-4-15(26)11-14/h2-6,11-12H,7-10,13H2,1H3
InChIKeyPYAIEGJMALUWBL-UHFFFAOYSA-N
XLogP5.37
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.34
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[4-chloro-3-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone (CID 21070986) is 2-[4-chloro-3-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-chloro-3-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-chloro-3-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone is COc1cc(N2CCN(C(=O)Cn3nc(-c4cccc(F)c4)c(Cl)c3C(F)(F)F)CC2)ccc1Cl.
What is the InChIKey of 2-[4-chloro-3-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone?
The InChIKey is PYAIEGJMALUWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2F4N4O2/c1-35-18-12-16(5-6-17(18)24)31-7-9-32(10-8-31)19(34)13-33-22(23(27,28)29)20(25)21(30-33)14-3-2-4-15(26)11-14/h2-6,11-12H,7-10,13H2,1H3.
What are the key properties of 2-[4-chloro-3-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone?
2-[4-chloro-3-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 531.34 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 21070986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).