2-[4-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]phenoxy]acetamide;hydrochloride

C22H28ClN7O2 — CID 68594159

IUPAC2-[4-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]phenoxy]acetamide;hydrochloride
SMILESCc1c(CN2CCN(c3nccnc3-c3ccc(OCC(N)=O)cc3)CC2)cnn1C.Cl
InChIInChI=1S/C22H27N7O2.ClH/c1-16-18(13-26-27(16)2)14-28-9-11-29(12-10-28)22-21(24-7-8-25-22)17-3-5-19(6-4-17)31-15-20(23)30;/h3-8,13H,9-12,14-15H2,1-2H3,(H2,23,30);1H
InChIKeyWDORRULEXFPUDE-UHFFFAOYSA-N
MW457.97 g/mol
LogP1.79
Rot. Bonds7

About 2-[4-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]phenoxy]acetamide;hydrochloride

2-[4-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]phenoxy]acetamide;hydrochloride (PubChem CID 68594159) has the molecular formula C22H28ClN7O2 and a molecular weight of 457.97 g/mol. Its IUPAC name is 2-[4-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]phenoxy]acetamide;hydrochloride.

Molecular Properties

Compound Name2-[4-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]phenoxy]acetamide;hydrochloride
PubChem CID68594159
Molecular FormulaC22H28ClN7O2
Molecular Weight457.97 g/mol
Exact Mass457.20
IUPAC Name2-[4-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]phenoxy]acetamide;hydrochloride
SMILESCc1c(CN2CCN(c3nccnc3-c3ccc(OCC(N)=O)cc3)CC2)cnn1C.Cl
InChIInChI=1S/C22H27N7O2.ClH/c1-16-18(13-26-27(16)2)14-28-9-11-29(12-10-28)22-21(24-7-8-25-22)17-3-5-19(6-4-17)31-15-20(23)30;/h3-8,13H,9-12,14-15H2,1-2H3,(H2,23,30);1H
InChIKeyWDORRULEXFPUDE-UHFFFAOYSA-N
XLogP1.79
TPSA102.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.97
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]phenoxy]acetamide;hydrochloride?
The IUPAC name of 2-[4-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]phenoxy]acetamide;hydrochloride (CID 68594159) is 2-[4-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]phenoxy]acetamide;hydrochloride.
What is the SMILES notation for 2-[4-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]phenoxy]acetamide;hydrochloride?
The canonical SMILES for 2-[4-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]phenoxy]acetamide;hydrochloride is Cc1c(CN2CCN(c3nccnc3-c3ccc(OCC(N)=O)cc3)CC2)cnn1C.Cl.
What is the InChIKey of 2-[4-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]phenoxy]acetamide;hydrochloride?
The InChIKey is WDORRULEXFPUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O2.ClH/c1-16-18(13-26-27(16)2)14-28-9-11-29(12-10-28)22-21(24-7-8-25-22)17-3-5-19(6-4-17)31-15-20(23)30;/h3-8,13H,9-12,14-15H2,1-2H3,(H2,23,30);1H.
What are the key properties of 2-[4-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]phenoxy]acetamide;hydrochloride?
2-[4-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]phenoxy]acetamide;hydrochloride has a molecular weight of 457.97 g/mol, XLogP of 1.79, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]phenoxy]acetamide;hydrochloride is sourced from PubChem (CID 68594159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).