2-[4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)pyrazine;hydrochloride

C22H28ClFN6 — CID 68596950

IUPAC2-[4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)pyrazine;hydrochloride
SMILESCCn1nc(C)c(CN2CCN(c3nccnc3-c3ccc(F)cc3)CC2)c1C.Cl
InChIInChI=1S/C22H27FN6.ClH/c1-4-29-17(3)20(16(2)26-29)15-27-11-13-28(14-12-27)22-21(24-9-10-25-22)18-5-7-19(23)8-6-18;/h5-10H,4,11-15H2,1-3H3;1H
InChIKeyUJIYCCWIMXABSO-UHFFFAOYSA-N
MW430.96 g/mol
LogP3.86
Rot. Bonds5

About 2-[4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)pyrazine;hydrochloride

2-[4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)pyrazine;hydrochloride (PubChem CID 68596950) has the molecular formula C22H28ClFN6 and a molecular weight of 430.96 g/mol. Its IUPAC name is 2-[4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)pyrazine;hydrochloride.

Molecular Properties

Compound Name2-[4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)pyrazine;hydrochloride
PubChem CID68596950
Molecular FormulaC22H28ClFN6
Molecular Weight430.96 g/mol
Exact Mass430.20
IUPAC Name2-[4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)pyrazine;hydrochloride
SMILESCCn1nc(C)c(CN2CCN(c3nccnc3-c3ccc(F)cc3)CC2)c1C.Cl
InChIInChI=1S/C22H27FN6.ClH/c1-4-29-17(3)20(16(2)26-29)15-27-11-13-28(14-12-27)22-21(24-9-10-25-22)18-5-7-19(23)8-6-18;/h5-10H,4,11-15H2,1-3H3;1H
InChIKeyUJIYCCWIMXABSO-UHFFFAOYSA-N
XLogP3.86
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.96
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)pyrazine;hydrochloride with MolForge

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Related Compounds

2-(4-fluorophenyl)-3-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazine
CID 59321824
2-[4-[(3,5-dimethyl-1-pyridin-4-ylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)pyrazine
CID 59321922
2-(4-chlorophenyl)-3-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazine
CID 59321841
2-(4-propan-2-yloxyphenyl)-3-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazine
CID 59321952
2-(4-fluorophenyl)-3-[4-(1H-pyrazol-4-ylmethyl)piperazin-1-yl]pyrazine;hydrochloride
CID 68597368
1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(pyridin-4-ylmethyl)piperazine
CID 91660548
2-[4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-chloropyrazine
CID 59438255
2-[4-[(5-chloro-1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)pyrazine
CID 59321838
1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-[[1-(4-methylphenyl)cyclopropyl]methyl]piperazine
CID 92589587
(2R)-1-[4-[[4-[3-(4-fluorophenyl)pyrazin-2-yl]piperazin-1-yl]methyl]pyrazol-1-yl]-3-methylbutan-2-ol;hydrochloride
CID 68594772
3,5-difluoro-N-[2-[4-[3-(4-fluorophenyl)pyrazin-2-yl]piperazin-1-yl]ethyl]-N-methylbenzenesulfonamide;hydrochloride
CID 67367030
2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(4-methylphenyl)pyrazine
CID 59322064

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)pyrazine;hydrochloride?
The IUPAC name of 2-[4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)pyrazine;hydrochloride (CID 68596950) is 2-[4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)pyrazine;hydrochloride.
What is the SMILES notation for 2-[4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)pyrazine;hydrochloride?
The canonical SMILES for 2-[4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)pyrazine;hydrochloride is CCn1nc(C)c(CN2CCN(c3nccnc3-c3ccc(F)cc3)CC2)c1C.Cl.
What is the InChIKey of 2-[4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)pyrazine;hydrochloride?
The InChIKey is UJIYCCWIMXABSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6.ClH/c1-4-29-17(3)20(16(2)26-29)15-27-11-13-28(14-12-27)22-21(24-9-10-25-22)18-5-7-19(23)8-6-18;/h5-10H,4,11-15H2,1-3H3;1H.
What are the key properties of 2-[4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)pyrazine;hydrochloride?
2-[4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)pyrazine;hydrochloride has a molecular weight of 430.96 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)pyrazine;hydrochloride is sourced from PubChem (CID 68596950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).