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

C16H15F4N5 — CID 3338791

IUPAC5-[4-(4-fluorophenyl)piperazin-1-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
SMILESCn1nc(C(F)(F)F)c(C#N)c1N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C16H15F4N5/c1-23-15(13(10-21)14(22-23)16(18,19)20)25-8-6-24(7-9-25)12-4-2-11(17)3-5-12/h2-5H,6-9H2,1H3
InChIKeyYACADTMYZRABHM-UHFFFAOYSA-N
MW353.32 g/mol
LogP2.78
Rot. Bonds2

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

5-[4-(4-fluorophenyl)piperazin-1-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile (PubChem CID 3338791) has the molecular formula C16H15F4N5 and a molecular weight of 353.32 g/mol. Its IUPAC name is 5-[4-(4-fluorophenyl)piperazin-1-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-[4-(4-fluorophenyl)piperazin-1-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
PubChem CID3338791
Molecular FormulaC16H15F4N5
Molecular Weight353.32 g/mol
Exact Mass353.13
IUPAC Name5-[4-(4-fluorophenyl)piperazin-1-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
SMILESCn1nc(C(F)(F)F)c(C#N)c1N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C16H15F4N5/c1-23-15(13(10-21)14(22-23)16(18,19)20)25-8-6-24(7-9-25)12-4-2-11(17)3-5-12/h2-5H,6-9H2,1H3
InChIKeyYACADTMYZRABHM-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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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-fluorophenyl)piperazin-1-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-[4-(4-fluorophenyl)piperazin-1-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile (CID 3338791) is 5-[4-(4-fluorophenyl)piperazin-1-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-[4-(4-fluorophenyl)piperazin-1-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-[4-(4-fluorophenyl)piperazin-1-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile is Cn1nc(C(F)(F)F)c(C#N)c1N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 5-[4-(4-fluorophenyl)piperazin-1-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The InChIKey is YACADTMYZRABHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F4N5/c1-23-15(13(10-21)14(22-23)16(18,19)20)25-8-6-24(7-9-25)12-4-2-11(17)3-5-12/h2-5H,6-9H2,1H3.
What are the key properties of 5-[4-(4-fluorophenyl)piperazin-1-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile?
5-[4-(4-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-(4-fluorophenyl)piperazin-1-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 3338791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).