2-[4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-chloropyrazine

C21H25ClN6 — CID 59438255

IUPAC2-[4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-chloropyrazine
SMILESCc1nn(Cc2ccccc2)c(C)c1CN1CCN(c2nccnc2Cl)CC1
InChIInChI=1S/C21H25ClN6/c1-16-19(17(2)28(25-16)14-18-6-4-3-5-7-18)15-26-10-12-27(13-11-26)21-20(22)23-8-9-24-21/h3-9H,10-15H2,1-2H3
InChIKeyFITJCVLJJMFFOJ-UHFFFAOYSA-N
MW396.93 g/mol
LogP3.31
Rot. Bonds5

About 2-[4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-chloropyrazine

2-[4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-chloropyrazine (PubChem CID 59438255) has the molecular formula C21H25ClN6 and a molecular weight of 396.93 g/mol. Its IUPAC name is 2-[4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-chloropyrazine.

Molecular Properties

Compound Name2-[4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-chloropyrazine
PubChem CID59438255
Molecular FormulaC21H25ClN6
Molecular Weight396.93 g/mol
Exact Mass396.18
IUPAC Name2-[4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-chloropyrazine
SMILESCc1nn(Cc2ccccc2)c(C)c1CN1CCN(c2nccnc2Cl)CC1
InChIInChI=1S/C21H25ClN6/c1-16-19(17(2)28(25-16)14-18-6-4-3-5-7-18)15-26-10-12-27(13-11-26)21-20(22)23-8-9-24-21/h3-9H,10-15H2,1-2H3
InChIKeyFITJCVLJJMFFOJ-UHFFFAOYSA-N
XLogP3.31
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.93
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-chloropyrazine?
The IUPAC name of 2-[4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-chloropyrazine (CID 59438255) is 2-[4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-chloropyrazine.
What is the SMILES notation for 2-[4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-chloropyrazine?
The canonical SMILES for 2-[4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-chloropyrazine is Cc1nn(Cc2ccccc2)c(C)c1CN1CCN(c2nccnc2Cl)CC1.
What is the InChIKey of 2-[4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-chloropyrazine?
The InChIKey is FITJCVLJJMFFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6/c1-16-19(17(2)28(25-16)14-18-6-4-3-5-7-18)15-26-10-12-27(13-11-26)21-20(22)23-8-9-24-21/h3-9H,10-15H2,1-2H3.
What are the key properties of 2-[4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-chloropyrazine?
2-[4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-chloropyrazine has a molecular weight of 396.93 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-chloropyrazine is sourced from PubChem (CID 59438255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).