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

C16H15ClF4N4O — CID 21071067

IUPAC2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
SMILESO=C(Cn1cc(Cl)c(C(F)(F)F)n1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C16H15ClF4N4O/c17-13-9-25(22-15(13)16(19,20)21)10-14(26)24-7-5-23(6-8-24)12-3-1-11(18)2-4-12/h1-4,9H,5-8,10H2
InChIKeyBBYGJBFHXDQMFI-UHFFFAOYSA-N
MW390.77 g/mol
LogP3.04
Rot. Bonds3

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

2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone (PubChem CID 21071067) has the molecular formula C16H15ClF4N4O and a molecular weight of 390.77 g/mol. Its IUPAC name is 2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
PubChem CID21071067
Molecular FormulaC16H15ClF4N4O
Molecular Weight390.77 g/mol
Exact Mass390.09
IUPAC Name2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
SMILESO=C(Cn1cc(Cl)c(C(F)(F)F)n1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C16H15ClF4N4O/c17-13-9-25(22-15(13)16(19,20)21)10-14(26)24-7-5-23(6-8-24)12-3-1-11(18)2-4-12/h1-4,9H,5-8,10H2
InChIKeyBBYGJBFHXDQMFI-UHFFFAOYSA-N
XLogP3.04
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.77
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone (CID 21071067) is 2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone is O=C(Cn1cc(Cl)c(C(F)(F)F)n1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The InChIKey is BBYGJBFHXDQMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF4N4O/c17-13-9-25(22-15(13)16(19,20)21)10-14(26)24-7-5-23(6-8-24)12-3-1-11(18)2-4-12/h1-4,9H,5-8,10H2.
What are the key properties of 2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone has a molecular weight of 390.77 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 21071067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).