3-[4-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]piperazin-1-yl]pyrazine-2-carbonitrile

C21H23N7 — CID 50950605

IUPAC3-[4-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]piperazin-1-yl]pyrazine-2-carbonitrile
SMILESCc1cc(C)n(-c2cccc(CN3CCN(c4nccnc4C#N)CC3)c2)n1
InChIInChI=1S/C21H23N7/c1-16-12-17(2)28(25-16)19-5-3-4-18(13-19)15-26-8-10-27(11-9-26)21-20(14-22)23-6-7-24-21/h3-7,12-13H,8-11,15H2,1-2H3
InChIKeyUQQOPQPSUIBHML-UHFFFAOYSA-N
MW373.46 g/mol
LogP2.47
Rot. Bonds4

About 3-[4-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]piperazin-1-yl]pyrazine-2-carbonitrile

3-[4-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]piperazin-1-yl]pyrazine-2-carbonitrile (PubChem CID 50950605) has the molecular formula C21H23N7 and a molecular weight of 373.46 g/mol. Its IUPAC name is 3-[4-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]piperazin-1-yl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[4-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]piperazin-1-yl]pyrazine-2-carbonitrile
PubChem CID50950605
Molecular FormulaC21H23N7
Molecular Weight373.46 g/mol
Exact Mass373.20
IUPAC Name3-[4-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]piperazin-1-yl]pyrazine-2-carbonitrile
SMILESCc1cc(C)n(-c2cccc(CN3CCN(c4nccnc4C#N)CC3)c2)n1
InChIInChI=1S/C21H23N7/c1-16-12-17(2)28(25-16)19-5-3-4-18(13-19)15-26-8-10-27(11-9-26)21-20(14-22)23-6-7-24-21/h3-7,12-13H,8-11,15H2,1-2H3
InChIKeyUQQOPQPSUIBHML-UHFFFAOYSA-N
XLogP2.47
TPSA73.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]piperazin-1-yl]pyrazine-2-carbonitrile?
The IUPAC name of 3-[4-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]piperazin-1-yl]pyrazine-2-carbonitrile (CID 50950605) is 3-[4-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]piperazin-1-yl]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[4-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]piperazin-1-yl]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[4-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]piperazin-1-yl]pyrazine-2-carbonitrile is Cc1cc(C)n(-c2cccc(CN3CCN(c4nccnc4C#N)CC3)c2)n1.
What is the InChIKey of 3-[4-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]piperazin-1-yl]pyrazine-2-carbonitrile?
The InChIKey is UQQOPQPSUIBHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7/c1-16-12-17(2)28(25-16)19-5-3-4-18(13-19)15-26-8-10-27(11-9-26)21-20(14-22)23-6-7-24-21/h3-7,12-13H,8-11,15H2,1-2H3.
What are the key properties of 3-[4-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]piperazin-1-yl]pyrazine-2-carbonitrile?
3-[4-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]piperazin-1-yl]pyrazine-2-carbonitrile has a molecular weight of 373.46 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]piperazin-1-yl]pyrazine-2-carbonitrile is sourced from PubChem (CID 50950605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).