5-[4-(2-fluorophenyl)piperazin-1-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile

C16H15F4N5 — CID 3374024

IUPAC5-[4-(2-fluorophenyl)piperazin-1-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
SMILESCn1nc(C(F)(F)F)c(C#N)c1N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C16H15F4N5/c1-23-15(11(10-21)14(22-23)16(18,19)20)25-8-6-24(7-9-25)13-5-3-2-4-12(13)17/h2-5H,6-9H2,1H3
InChIKeyBRJPORQEMHPDBK-UHFFFAOYSA-N
MW353.32 g/mol
LogP2.78
Rot. Bonds2

About 5-[4-(2-fluorophenyl)piperazin-1-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile

5-[4-(2-fluorophenyl)piperazin-1-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile (PubChem CID 3374024) has the molecular formula C16H15F4N5 and a molecular weight of 353.32 g/mol. Its IUPAC name is 5-[4-(2-fluorophenyl)piperazin-1-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-[4-(2-fluorophenyl)piperazin-1-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
PubChem CID3374024
Molecular FormulaC16H15F4N5
Molecular Weight353.32 g/mol
Exact Mass353.13
IUPAC Name5-[4-(2-fluorophenyl)piperazin-1-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
SMILESCn1nc(C(F)(F)F)c(C#N)c1N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C16H15F4N5/c1-23-15(11(10-21)14(22-23)16(18,19)20)25-8-6-24(7-9-25)13-5-3-2-4-12(13)17/h2-5H,6-9H2,1H3
InChIKeyBRJPORQEMHPDBK-UHFFFAOYSA-N
XLogP2.78
TPSA48.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.32
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-5-(4-phenylpiperazino)-3-(trifluoromethyl)-1H-pyrazole-4-carbonitrile
CID 5172209
1-methyl-3-(trifluoromethyl)-5-{4-[3-(trifluoromethyl)phenyl]piperazino}-1H-pyrazole-4-carbonitrile
CID 3706236
5-[4-(4-fluorophenyl)piperazino]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonitrile
CID 3338791
7-Fluoro-1,2-dimethyl-10-(4-methyl-piperazin-1-yl)-2,4-dihydro-2,3,4,9-tetraaza-benzo[f]azulene
CID 135759111
5-{[(4-methyl-1-piperazinyl)methylene]amino}-1-phenyl-1H-pyrazole-4-carbonitrile
CID 9587713
1,3-dimethyl-5-{[4-(trifluoromethyl)phenyl]amino}-1H-pyrazole-4-carbonitrile
CID 10492984
5-(benzylamino)-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonitrile
CID 3680793
2-[4-[(2S,5R)-2,5-diethyl-4-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-methyl-2-oxopyrazolo[1,5-a][1,3,5]triazin-7-yl]acetonitrile
CID 178184847
2-(4-((2S,5R)-2,5-diethyl-4-(1-(2-fluoro-4-(trifluoromethyl)phenyl)ethyl)piperazin-1-yl)-1-methyl-2-oxo-1,2-dihydropyrazolo[1,5-a][1,3,5]triazin-7-yl)acetonitrile
CID 178184916
2-[4-[(2S,5R)-2,5-diethyl-4-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-methyl-2-oxopyrazolo[1,5-a][1,3,5]triazin-7-yl]acetonitrile
CID 178184917
1-[1-(3-Fluorophenyl)-3-propan-2-ylpyrazol-5-yl]-4-phenylpiperazine
CID 57332488
[(3-Methyl-1-phenyl-5-piperidylpyrazol-4-yl)methylene]methane-1,1-dicarbonitri le
CID 722125

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-fluorophenyl)piperazin-1-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-[4-(2-fluorophenyl)piperazin-1-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile (CID 3374024) is 5-[4-(2-fluorophenyl)piperazin-1-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-[4-(2-fluorophenyl)piperazin-1-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-[4-(2-fluorophenyl)piperazin-1-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile is Cn1nc(C(F)(F)F)c(C#N)c1N1CCN(c2ccccc2F)CC1.
What is the InChIKey of 5-[4-(2-fluorophenyl)piperazin-1-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The InChIKey is BRJPORQEMHPDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F4N5/c1-23-15(11(10-21)14(22-23)16(18,19)20)25-8-6-24(7-9-25)13-5-3-2-4-12(13)17/h2-5H,6-9H2,1H3.
What are the key properties of 5-[4-(2-fluorophenyl)piperazin-1-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile?
5-[4-(2-fluorophenyl)piperazin-1-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile has a molecular weight of 353.32 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-fluorophenyl)piperazin-1-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 3374024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).