2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]pyrazine

C21H22F4N6 — CID 59321821

IUPAC2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]pyrazine
SMILESCc1c(CN2CCN(c3nccnc3-c3cccc(C(F)(F)F)c3F)CC2)cnn1C
InChIInChI=1S/C21H22F4N6/c1-14-15(12-28-29(14)2)13-30-8-10-31(11-9-30)20-19(26-6-7-27-20)16-4-3-5-17(18(16)22)21(23,24)25/h3-7,12H,8-11,13H2,1-2H3
InChIKeyXIALBBUSHSGPAE-UHFFFAOYSA-N
MW434.44 g/mol
LogP3.67
Rot. Bonds4

About 2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]pyrazine

2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]pyrazine (PubChem CID 59321821) has the molecular formula C21H22F4N6 and a molecular weight of 434.44 g/mol. Its IUPAC name is 2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]pyrazine.

Molecular Properties

Compound Name2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]pyrazine
PubChem CID59321821
Molecular FormulaC21H22F4N6
Molecular Weight434.44 g/mol
Exact Mass434.18
IUPAC Name2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]pyrazine
SMILESCc1c(CN2CCN(c3nccnc3-c3cccc(C(F)(F)F)c3F)CC2)cnn1C
InChIInChI=1S/C21H22F4N6/c1-14-15(12-28-29(14)2)13-30-8-10-31(11-9-30)20-19(26-6-7-27-20)16-4-3-5-17(18(16)22)21(23,24)25/h3-7,12H,8-11,13H2,1-2H3
InChIKeyXIALBBUSHSGPAE-UHFFFAOYSA-N
XLogP3.67
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.44
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(4-methylphenyl)pyrazine
CID 59322064
1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[3-[4-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine;hydrochloride
CID 68595367
2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(4-methoxyphenyl)pyrazine
CID 59322079
2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(4-ethoxyphenyl)pyrazine
CID 59321866
1-[4-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]phenyl]ethanamine
CID 70915375
2-[4-[(5-chloro-1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)pyrazine
CID 59321838
tert-butyl 4-[3-[2-fluoro-3-(trifluoromethyl)phenyl]pyrazin-2-yl]piperazine-1-carboxylate
CID 68737982
N-[[4-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]phenyl]methyl]methanesulfonamide
CID 59321840
2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrazine;hydrochloride
CID 68595057
2-[4-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]phenoxy]acetamide;hydrochloride
CID 68594159
1-[[4-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]phenyl]methyl]-3-propylurea;hydrochloride
CID 68595620
N-[[4-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]phenyl]methyl]oxolane-3-carboxamide
CID 59322067

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]pyrazine?
The IUPAC name of 2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]pyrazine (CID 59321821) is 2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]pyrazine.
What is the SMILES notation for 2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]pyrazine?
The canonical SMILES for 2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]pyrazine is Cc1c(CN2CCN(c3nccnc3-c3cccc(C(F)(F)F)c3F)CC2)cnn1C.
What is the InChIKey of 2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]pyrazine?
The InChIKey is XIALBBUSHSGPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4N6/c1-14-15(12-28-29(14)2)13-30-8-10-31(11-9-30)20-19(26-6-7-27-20)16-4-3-5-17(18(16)22)21(23,24)25/h3-7,12H,8-11,13H2,1-2H3.
What are the key properties of 2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]pyrazine?
2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]pyrazine has a molecular weight of 434.44 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]pyrazine is sourced from PubChem (CID 59321821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).