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

C17H17ClF4N4O — CID 21071075

IUPAC2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C17H17ClF4N4O/c1-11-15(18)16(17(20,21)22)23-26(11)10-14(27)25-8-6-24(7-9-25)13-5-3-2-4-12(13)19/h2-5H,6-10H2,1H3
InChIKeyCHBOSKUCTRWENM-UHFFFAOYSA-N
MW404.80 g/mol
LogP3.35
Rot. Bonds3

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

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone (PubChem CID 21071075) has the molecular formula C17H17ClF4N4O and a molecular weight of 404.80 g/mol. Its IUPAC name is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
PubChem CID21071075
Molecular FormulaC17H17ClF4N4O
Molecular Weight404.80 g/mol
Exact Mass404.10
IUPAC Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C17H17ClF4N4O/c1-11-15(18)16(17(20,21)22)23-26(11)10-14(27)25-8-6-24(7-9-25)13-5-3-2-4-12(13)19/h2-5H,6-10H2,1H3
InChIKeyCHBOSKUCTRWENM-UHFFFAOYSA-N
XLogP3.35
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.80
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone (CID 21071075) is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone is Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
The InChIKey is CHBOSKUCTRWENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF4N4O/c1-11-15(18)16(17(20,21)22)23-26(11)10-14(27)25-8-6-24(7-9-25)13-5-3-2-4-12(13)19/h2-5H,6-10H2,1H3.
What are the key properties of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone?
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone has a molecular weight of 404.80 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 21071075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).