2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-[2-(trifluoromethoxy)phenyl]pyrazine

C21H23F3N6O — CID 59321980

IUPAC2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-[2-(trifluoromethoxy)phenyl]pyrazine
SMILESCc1nn(C)cc1CN1CCN(c2nccnc2-c2ccccc2OC(F)(F)F)CC1
InChIInChI=1S/C21H23F3N6O/c1-15-16(13-28(2)27-15)14-29-9-11-30(12-10-29)20-19(25-7-8-26-20)17-5-3-4-6-18(17)31-21(22,23)24/h3-8,13H,9-12,14H2,1-2H3
InChIKeyDRUSUFNKBCXFKI-UHFFFAOYSA-N
MW432.45 g/mol
LogP3.41
Rot. Bonds5

About 2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-[2-(trifluoromethoxy)phenyl]pyrazine

2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-[2-(trifluoromethoxy)phenyl]pyrazine (PubChem CID 59321980) has the molecular formula C21H23F3N6O and a molecular weight of 432.45 g/mol. Its IUPAC name is 2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-[2-(trifluoromethoxy)phenyl]pyrazine.

Molecular Properties

Compound Name2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-[2-(trifluoromethoxy)phenyl]pyrazine
PubChem CID59321980
Molecular FormulaC21H23F3N6O
Molecular Weight432.45 g/mol
Exact Mass432.19
IUPAC Name2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-[2-(trifluoromethoxy)phenyl]pyrazine
SMILESCc1nn(C)cc1CN1CCN(c2nccnc2-c2ccccc2OC(F)(F)F)CC1
InChIInChI=1S/C21H23F3N6O/c1-15-16(13-28(2)27-15)14-29-9-11-30(12-10-29)20-19(25-7-8-26-20)17-5-3-4-6-18(17)31-21(22,23)24/h3-8,13H,9-12,14H2,1-2H3
InChIKeyDRUSUFNKBCXFKI-UHFFFAOYSA-N
XLogP3.41
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-[2-(trifluoromethoxy)phenyl]pyrazine?
The IUPAC name of 2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-[2-(trifluoromethoxy)phenyl]pyrazine (CID 59321980) is 2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-[2-(trifluoromethoxy)phenyl]pyrazine.
What is the SMILES notation for 2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-[2-(trifluoromethoxy)phenyl]pyrazine?
The canonical SMILES for 2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-[2-(trifluoromethoxy)phenyl]pyrazine is Cc1nn(C)cc1CN1CCN(c2nccnc2-c2ccccc2OC(F)(F)F)CC1.
What is the InChIKey of 2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-[2-(trifluoromethoxy)phenyl]pyrazine?
The InChIKey is DRUSUFNKBCXFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6O/c1-15-16(13-28(2)27-15)14-29-9-11-30(12-10-29)20-19(25-7-8-26-20)17-5-3-4-6-18(17)31-21(22,23)24/h3-8,13H,9-12,14H2,1-2H3.
What are the key properties of 2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-[2-(trifluoromethoxy)phenyl]pyrazine?
2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-[2-(trifluoromethoxy)phenyl]pyrazine has a molecular weight of 432.45 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-[2-(trifluoromethoxy)phenyl]pyrazine is sourced from PubChem (CID 59321980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).