[1-ethyl-5-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-[4-(1-phenylethyl)piperazin-1-yl]methanone

C25H27F3N4O — CID 46104732

IUPAC[1-ethyl-5-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-[4-(1-phenylethyl)piperazin-1-yl]methanone
SMILESCCn1nc(C(=O)N2CCN(C(C)c3ccccc3)CC2)cc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H27F3N4O/c1-3-32-23(20-10-7-11-21(16-20)25(26,27)28)17-22(29-32)24(33)31-14-12-30(13-15-31)18(2)19-8-5-4-6-9-19/h4-11,16-18H,3,12-15H2,1-2H3
InChIKeySFQOXABRNKAQFQ-UHFFFAOYSA-N
MW456.51 g/mol
LogP5.11
Rot. Bonds5

About [1-ethyl-5-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-[4-(1-phenylethyl)piperazin-1-yl]methanone

[1-ethyl-5-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-[4-(1-phenylethyl)piperazin-1-yl]methanone (PubChem CID 46104732) has the molecular formula C25H27F3N4O and a molecular weight of 456.51 g/mol. Its IUPAC name is [1-ethyl-5-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-[4-(1-phenylethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-ethyl-5-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-[4-(1-phenylethyl)piperazin-1-yl]methanone
PubChem CID46104732
Molecular FormulaC25H27F3N4O
Molecular Weight456.51 g/mol
Exact Mass456.21
IUPAC Name[1-ethyl-5-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-[4-(1-phenylethyl)piperazin-1-yl]methanone
SMILESCCn1nc(C(=O)N2CCN(C(C)c3ccccc3)CC2)cc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H27F3N4O/c1-3-32-23(20-10-7-11-21(16-20)25(26,27)28)17-22(29-32)24(33)31-14-12-30(13-15-31)18(2)19-8-5-4-6-9-19/h4-11,16-18H,3,12-15H2,1-2H3
InChIKeySFQOXABRNKAQFQ-UHFFFAOYSA-N
XLogP5.11
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.51
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclohexyl-1-ethyl-5-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 46104689
1-ethyl-5-(3-fluorophenyl)-N-(1-phenylethyl)pyrazole-3-carboxamide
CID 46104836
3,3-dimethyl-1-[4-[1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]butan-1-one
CID 142156586
3-[4-[(1S)-1-phenylethyl]piperazine-1-carbonyl]benzoic acid
CID 2050859
1-ethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-5-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 46104727
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-ethyl-5-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 98639525
(4-methylpiperazin-1-yl)-[6-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]pyrazolo[1,5-a]pyrazin-2-yl]methanone
CID 155686478
1-[(1R)-1-phenylethyl]-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 30493587
[5-(2-methylpropyl)-1H-pyrazol-3-yl]-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methanone
CID 55972490
(2S)-1-(4-ethylpiperazin-1-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]propan-1-one
CID 95270096
2-methyl-6-[4-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazine-1-carbonyl]pyridine-3-carbonitrile
CID 55847888
1-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]piperazine
CID 92754709

Frequently Asked Questions

What is the IUPAC name of [1-ethyl-5-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-[4-(1-phenylethyl)piperazin-1-yl]methanone?
The IUPAC name of [1-ethyl-5-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-[4-(1-phenylethyl)piperazin-1-yl]methanone (CID 46104732) is [1-ethyl-5-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-[4-(1-phenylethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-ethyl-5-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-[4-(1-phenylethyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-ethyl-5-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-[4-(1-phenylethyl)piperazin-1-yl]methanone is CCn1nc(C(=O)N2CCN(C(C)c3ccccc3)CC2)cc1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of [1-ethyl-5-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-[4-(1-phenylethyl)piperazin-1-yl]methanone?
The InChIKey is SFQOXABRNKAQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O/c1-3-32-23(20-10-7-11-21(16-20)25(26,27)28)17-22(29-32)24(33)31-14-12-30(13-15-31)18(2)19-8-5-4-6-9-19/h4-11,16-18H,3,12-15H2,1-2H3.
What are the key properties of [1-ethyl-5-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-[4-(1-phenylethyl)piperazin-1-yl]methanone?
[1-ethyl-5-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-[4-(1-phenylethyl)piperazin-1-yl]methanone has a molecular weight of 456.51 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethyl-5-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-[4-(1-phenylethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 46104732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).