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

C21H27ClN6O — CID 162331647

IUPAC2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(4-methoxyphenyl)pyrazine;hydrochloride
SMILESCOc1ccc(-c2nccnc2N2CCN(Cc3cn(C)nc3C)CC2)cc1.Cl
InChIInChI=1S/C21H26N6O.ClH/c1-16-18(14-25(2)24-16)15-26-10-12-27(13-11-26)21-20(22-8-9-23-21)17-4-6-19(28-3)7-5-17;/h4-9,14H,10-13,15H2,1-3H3;1H
InChIKeyKHHSKGQNVMCAGZ-UHFFFAOYSA-N
MW414.94 g/mol
LogP2.94
Rot. Bonds5

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

2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(4-methoxyphenyl)pyrazine;hydrochloride (PubChem CID 162331647) has the molecular formula C21H27ClN6O and a molecular weight of 414.94 g/mol. Its IUPAC name is 2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(4-methoxyphenyl)pyrazine;hydrochloride.

Molecular Properties

Compound Name2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(4-methoxyphenyl)pyrazine;hydrochloride
PubChem CID162331647
Molecular FormulaC21H27ClN6O
Molecular Weight414.94 g/mol
Exact Mass414.19
IUPAC Name2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(4-methoxyphenyl)pyrazine;hydrochloride
SMILESCOc1ccc(-c2nccnc2N2CCN(Cc3cn(C)nc3C)CC2)cc1.Cl
InChIInChI=1S/C21H26N6O.ClH/c1-16-18(14-25(2)24-16)15-26-10-12-27(13-11-26)21-20(22-8-9-23-21)17-4-6-19(28-3)7-5-17;/h4-9,14H,10-13,15H2,1-3H3;1H
InChIKeyKHHSKGQNVMCAGZ-UHFFFAOYSA-N
XLogP2.94
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.94
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(4-methoxyphenyl)pyrazine
CID 59322079
2-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(4-methoxyphenyl)pyrazine
CID 59321903
N-[2-[4-[3-(4-methoxyphenyl)pyrazin-2-yl]piperazin-1-yl]ethyl]formamide
CID 87485853
2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(4-ethoxyphenyl)pyrazine
CID 59321866
2-(4-propan-2-yloxyphenyl)-3-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazine
CID 59321952
2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(4-methylphenyl)pyrazine
CID 59322064
2-[4-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]phenoxy]acetamide;hydrochloride
CID 68594159
4-[(1,3-dimethylpyrazol-4-yl)methyl]-2-[6-(4-methoxyphenyl)-2-pyridinyl]morpholine
CID 127250503
2-(4-fluorophenyl)-3-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazine
CID 59321824
4-(azetidin-1-ylmethyl)-1,3-dimethylpyrazole
CID 130652971
1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidine
CID 131703772
4-[1-[(1,3-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]-5-(4-methoxyphenyl)-N,N-dimethylpyrimidin-2-amine
CID 127248675

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(4-methoxyphenyl)pyrazine;hydrochloride?
The IUPAC name of 2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(4-methoxyphenyl)pyrazine;hydrochloride (CID 162331647) is 2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(4-methoxyphenyl)pyrazine;hydrochloride.
What is the SMILES notation for 2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(4-methoxyphenyl)pyrazine;hydrochloride?
The canonical SMILES for 2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(4-methoxyphenyl)pyrazine;hydrochloride is COc1ccc(-c2nccnc2N2CCN(Cc3cn(C)nc3C)CC2)cc1.Cl.
What is the InChIKey of 2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(4-methoxyphenyl)pyrazine;hydrochloride?
The InChIKey is KHHSKGQNVMCAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O.ClH/c1-16-18(14-25(2)24-16)15-26-10-12-27(13-11-26)21-20(22-8-9-23-21)17-4-6-19(28-3)7-5-17;/h4-9,14H,10-13,15H2,1-3H3;1H.
What are the key properties of 2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(4-methoxyphenyl)pyrazine;hydrochloride?
2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(4-methoxyphenyl)pyrazine;hydrochloride has a molecular weight of 414.94 g/mol, XLogP of 2.94, 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-(4-methoxyphenyl)pyrazine;hydrochloride is sourced from PubChem (CID 162331647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).