1-[1-(5-methyl-1H-pyrazol-4-yl)ethyl]-4-[3-[3-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine

C22H24F3N5 — CID 68595083

IUPAC1-[1-(5-methyl-1H-pyrazol-4-yl)ethyl]-4-[3-[3-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine
SMILESCc1[nH]ncc1C(C)N1CCN(c2ncccc2-c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H24F3N5/c1-15-20(14-27-28-15)16(2)29-9-11-30(12-10-29)21-19(7-4-8-26-21)17-5-3-6-18(13-17)22(23,24)25/h3-8,13-14,16H,9-12H2,1-2H3,(H,27,28)
InChIKeyASGIIYXQGITVSB-UHFFFAOYSA-N
MW415.46 g/mol
LogP4.68
Rot. Bonds4

About 1-[1-(5-methyl-1H-pyrazol-4-yl)ethyl]-4-[3-[3-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine

1-[1-(5-methyl-1H-pyrazol-4-yl)ethyl]-4-[3-[3-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine (PubChem CID 68595083) has the molecular formula C22H24F3N5 and a molecular weight of 415.46 g/mol. Its IUPAC name is 1-[1-(5-methyl-1H-pyrazol-4-yl)ethyl]-4-[3-[3-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine.

Molecular Properties

Compound Name1-[1-(5-methyl-1H-pyrazol-4-yl)ethyl]-4-[3-[3-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine
PubChem CID68595083
Molecular FormulaC22H24F3N5
Molecular Weight415.46 g/mol
Exact Mass415.20
IUPAC Name1-[1-(5-methyl-1H-pyrazol-4-yl)ethyl]-4-[3-[3-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine
SMILESCc1[nH]ncc1C(C)N1CCN(c2ncccc2-c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H24F3N5/c1-15-20(14-27-28-15)16(2)29-9-11-30(12-10-29)21-19(7-4-8-26-21)17-5-3-6-18(13-17)22(23,24)25/h3-8,13-14,16H,9-12H2,1-2H3,(H,27,28)
InChIKeyASGIIYXQGITVSB-UHFFFAOYSA-N
XLogP4.68
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-methyl-1H-pyrazol-4-yl)ethyl]-4-[3-[3-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine?
The IUPAC name of 1-[1-(5-methyl-1H-pyrazol-4-yl)ethyl]-4-[3-[3-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine (CID 68595083) is 1-[1-(5-methyl-1H-pyrazol-4-yl)ethyl]-4-[3-[3-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine.
What is the SMILES notation for 1-[1-(5-methyl-1H-pyrazol-4-yl)ethyl]-4-[3-[3-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine?
The canonical SMILES for 1-[1-(5-methyl-1H-pyrazol-4-yl)ethyl]-4-[3-[3-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine is Cc1[nH]ncc1C(C)N1CCN(c2ncccc2-c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[1-(5-methyl-1H-pyrazol-4-yl)ethyl]-4-[3-[3-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine?
The InChIKey is ASGIIYXQGITVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N5/c1-15-20(14-27-28-15)16(2)29-9-11-30(12-10-29)21-19(7-4-8-26-21)17-5-3-6-18(13-17)22(23,24)25/h3-8,13-14,16H,9-12H2,1-2H3,(H,27,28).
What are the key properties of 1-[1-(5-methyl-1H-pyrazol-4-yl)ethyl]-4-[3-[3-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine?
1-[1-(5-methyl-1H-pyrazol-4-yl)ethyl]-4-[3-[3-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine has a molecular weight of 415.46 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-methyl-1H-pyrazol-4-yl)ethyl]-4-[3-[3-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine is sourced from PubChem (CID 68595083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).