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

C17H15F6N5 — CID 3706236

IUPAC1-methyl-3-(trifluoromethyl)-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrazole-4-carbonitrile
SMILESCn1nc(C(F)(F)F)c(C#N)c1N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H15F6N5/c1-26-15(13(10-24)14(25-26)17(21,22)23)28-7-5-27(6-8-28)12-4-2-3-11(9-12)16(18,19)20/h2-4,9H,5-8H2,1H3
InChIKeyLBCWVSPVHLDTPT-UHFFFAOYSA-N
MW403.33 g/mol
LogP3.66
Rot. Bonds2

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

1-methyl-3-(trifluoromethyl)-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrazole-4-carbonitrile (PubChem CID 3706236) has the molecular formula C17H15F6N5 and a molecular weight of 403.33 g/mol. Its IUPAC name is 1-methyl-3-(trifluoromethyl)-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-methyl-3-(trifluoromethyl)-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrazole-4-carbonitrile
PubChem CID3706236
Molecular FormulaC17H15F6N5
Molecular Weight403.33 g/mol
Exact Mass403.12
IUPAC Name1-methyl-3-(trifluoromethyl)-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrazole-4-carbonitrile
SMILESCn1nc(C(F)(F)F)c(C#N)c1N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H15F6N5/c1-26-15(13(10-24)14(25-26)17(21,22)23)28-7-5-27(6-8-28)12-4-2-3-11(9-12)16(18,19)20/h2-4,9H,5-8H2,1H3
InChIKeyLBCWVSPVHLDTPT-UHFFFAOYSA-N
XLogP3.66
TPSA48.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.33
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-(3-methoxyphenyl)piperazin-1-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 3622381
3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrazine-2-carbonitrile
CID 163351981
2,4-dimethyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,2,4-triazine-3,5-dione
CID 58269761
3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanenitrile
CID 60811985
1-pyridin-2-yl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 110452554
3-methyl-7-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]triazolo[4,5-d]pyrimidine
CID 7192825
1-[3-(trifluoromethyl)phenyl]piperidine;hydrobromide
CID 171925021
4-pyrrolidin-1-yl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine
CID 122282293
1-(1-methylpiperidin-4-yl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 784417
3-[1-methyl-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propanenitrile
CID 3045655
5-chloro-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile
CID 63788601
1-(4-bromophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 169336754

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(trifluoromethyl)-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrazole-4-carbonitrile?
The IUPAC name of 1-methyl-3-(trifluoromethyl)-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrazole-4-carbonitrile (CID 3706236) is 1-methyl-3-(trifluoromethyl)-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrazole-4-carbonitrile.
What is the SMILES notation for 1-methyl-3-(trifluoromethyl)-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrazole-4-carbonitrile?
The canonical SMILES for 1-methyl-3-(trifluoromethyl)-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrazole-4-carbonitrile is Cn1nc(C(F)(F)F)c(C#N)c1N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-methyl-3-(trifluoromethyl)-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrazole-4-carbonitrile?
The InChIKey is LBCWVSPVHLDTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F6N5/c1-26-15(13(10-24)14(25-26)17(21,22)23)28-7-5-27(6-8-28)12-4-2-3-11(9-12)16(18,19)20/h2-4,9H,5-8H2,1H3.
What are the key properties of 1-methyl-3-(trifluoromethyl)-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrazole-4-carbonitrile?
1-methyl-3-(trifluoromethyl)-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrazole-4-carbonitrile has a molecular weight of 403.33 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(trifluoromethyl)-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrazole-4-carbonitrile is sourced from PubChem (CID 3706236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).