2-(5-fluoro-2-methylphenyl)-3-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazine;hydrochloride

C20H24ClFN6 — CID 68596307

IUPAC2-(5-fluoro-2-methylphenyl)-3-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazine;hydrochloride
SMILESCc1ccc(F)cc1-c1nccnc1N1CCN(Cc2cnn(C)c2)CC1.Cl
InChIInChI=1S/C20H23FN6.ClH/c1-15-3-4-17(21)11-18(15)19-20(23-6-5-22-19)27-9-7-26(8-10-27)14-16-12-24-25(2)13-16;/h3-6,11-13H,7-10,14H2,1-2H3;1H
InChIKeyREDJPLOJBNZMKR-UHFFFAOYSA-N
MW402.91 g/mol
LogP3.07
Rot. Bonds4

About 2-(5-fluoro-2-methylphenyl)-3-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazine;hydrochloride

2-(5-fluoro-2-methylphenyl)-3-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazine;hydrochloride (PubChem CID 68596307) has the molecular formula C20H24ClFN6 and a molecular weight of 402.91 g/mol. Its IUPAC name is 2-(5-fluoro-2-methylphenyl)-3-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazine;hydrochloride.

Molecular Properties

Compound Name2-(5-fluoro-2-methylphenyl)-3-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazine;hydrochloride
PubChem CID68596307
Molecular FormulaC20H24ClFN6
Molecular Weight402.91 g/mol
Exact Mass402.17
IUPAC Name2-(5-fluoro-2-methylphenyl)-3-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazine;hydrochloride
SMILESCc1ccc(F)cc1-c1nccnc1N1CCN(Cc2cnn(C)c2)CC1.Cl
InChIInChI=1S/C20H23FN6.ClH/c1-15-3-4-17(21)11-18(15)19-20(23-6-5-22-19)27-9-7-26(8-10-27)14-16-12-24-25(2)13-16;/h3-6,11-13H,7-10,14H2,1-2H3;1H
InChIKeyREDJPLOJBNZMKR-UHFFFAOYSA-N
XLogP3.07
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.91
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-2-methylphenyl)-3-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazine;hydrochloride?
The IUPAC name of 2-(5-fluoro-2-methylphenyl)-3-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazine;hydrochloride (CID 68596307) is 2-(5-fluoro-2-methylphenyl)-3-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazine;hydrochloride.
What is the SMILES notation for 2-(5-fluoro-2-methylphenyl)-3-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazine;hydrochloride?
The canonical SMILES for 2-(5-fluoro-2-methylphenyl)-3-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazine;hydrochloride is Cc1ccc(F)cc1-c1nccnc1N1CCN(Cc2cnn(C)c2)CC1.Cl.
What is the InChIKey of 2-(5-fluoro-2-methylphenyl)-3-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazine;hydrochloride?
The InChIKey is REDJPLOJBNZMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN6.ClH/c1-15-3-4-17(21)11-18(15)19-20(23-6-5-22-19)27-9-7-26(8-10-27)14-16-12-24-25(2)13-16;/h3-6,11-13H,7-10,14H2,1-2H3;1H.
What are the key properties of 2-(5-fluoro-2-methylphenyl)-3-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazine;hydrochloride?
2-(5-fluoro-2-methylphenyl)-3-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazine;hydrochloride has a molecular weight of 402.91 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-2-methylphenyl)-3-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazine;hydrochloride is sourced from PubChem (CID 68596307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).