2-[4-[1-(1H-pyrazol-4-yl)ethyl]piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]pyrazine

C20H21F3N6 — CID 68594464

IUPAC2-[4-[1-(1H-pyrazol-4-yl)ethyl]piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]pyrazine
SMILESCC(c1cn[nH]c1)N1CCN(c2nccnc2-c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H21F3N6/c1-14(16-12-26-27-13-16)28-7-9-29(10-8-28)19-18(24-5-6-25-19)15-3-2-4-17(11-15)20(21,22)23/h2-6,11-14H,7-10H2,1H3,(H,26,27)
InChIKeyKHIZTAOMQJHZPI-UHFFFAOYSA-N
MW402.42 g/mol
LogP3.77
Rot. Bonds4

About 2-[4-[1-(1H-pyrazol-4-yl)ethyl]piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]pyrazine

2-[4-[1-(1H-pyrazol-4-yl)ethyl]piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]pyrazine (PubChem CID 68594464) has the molecular formula C20H21F3N6 and a molecular weight of 402.42 g/mol. Its IUPAC name is 2-[4-[1-(1H-pyrazol-4-yl)ethyl]piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]pyrazine.

Molecular Properties

Compound Name2-[4-[1-(1H-pyrazol-4-yl)ethyl]piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]pyrazine
PubChem CID68594464
Molecular FormulaC20H21F3N6
Molecular Weight402.42 g/mol
Exact Mass402.18
IUPAC Name2-[4-[1-(1H-pyrazol-4-yl)ethyl]piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]pyrazine
SMILESCC(c1cn[nH]c1)N1CCN(c2nccnc2-c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H21F3N6/c1-14(16-12-26-27-13-16)28-7-9-29(10-8-28)19-18(24-5-6-25-19)15-3-2-4-17(11-15)20(21,22)23/h2-6,11-14H,7-10H2,1H3,(H,26,27)
InChIKeyKHIZTAOMQJHZPI-UHFFFAOYSA-N
XLogP3.77
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(1H-pyrazol-4-yl)ethyl]piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]pyrazine?
The IUPAC name of 2-[4-[1-(1H-pyrazol-4-yl)ethyl]piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]pyrazine (CID 68594464) is 2-[4-[1-(1H-pyrazol-4-yl)ethyl]piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]pyrazine.
What is the SMILES notation for 2-[4-[1-(1H-pyrazol-4-yl)ethyl]piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]pyrazine?
The canonical SMILES for 2-[4-[1-(1H-pyrazol-4-yl)ethyl]piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]pyrazine is CC(c1cn[nH]c1)N1CCN(c2nccnc2-c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-[4-[1-(1H-pyrazol-4-yl)ethyl]piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]pyrazine?
The InChIKey is KHIZTAOMQJHZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6/c1-14(16-12-26-27-13-16)28-7-9-29(10-8-28)19-18(24-5-6-25-19)15-3-2-4-17(11-15)20(21,22)23/h2-6,11-14H,7-10H2,1H3,(H,26,27).
What are the key properties of 2-[4-[1-(1H-pyrazol-4-yl)ethyl]piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]pyrazine?
2-[4-[1-(1H-pyrazol-4-yl)ethyl]piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]pyrazine has a molecular weight of 402.42 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(1H-pyrazol-4-yl)ethyl]piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]pyrazine is sourced from PubChem (CID 68594464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).