3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]pyrazine-2-carbonitrile

C13H16N6 — CID 115605234

IUPAC3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]pyrazine-2-carbonitrile
SMILESCc1cc(C)n(CCCNc2nccnc2C#N)n1
InChIInChI=1S/C13H16N6/c1-10-8-11(2)19(18-10)7-3-4-16-13-12(9-14)15-5-6-17-13/h5-6,8H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyOJEGRIVVENRAMN-UHFFFAOYSA-N
MW256.31 g/mol
LogP1.66
Rot. Bonds5

About 3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]pyrazine-2-carbonitrile

3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]pyrazine-2-carbonitrile (PubChem CID 115605234) has the molecular formula C13H16N6 and a molecular weight of 256.31 g/mol. Its IUPAC name is 3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]pyrazine-2-carbonitrile
PubChem CID115605234
Molecular FormulaC13H16N6
Molecular Weight256.31 g/mol
Exact Mass256.14
IUPAC Name3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]pyrazine-2-carbonitrile
SMILESCc1cc(C)n(CCCNc2nccnc2C#N)n1
InChIInChI=1S/C13H16N6/c1-10-8-11(2)19(18-10)7-3-4-16-13-12(9-14)15-5-6-17-13/h5-6,8H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyOJEGRIVVENRAMN-UHFFFAOYSA-N
XLogP1.66
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]pyrazine-2-carbonitrile?
The IUPAC name of 3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]pyrazine-2-carbonitrile (CID 115605234) is 3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]pyrazine-2-carbonitrile is Cc1cc(C)n(CCCNc2nccnc2C#N)n1.
What is the InChIKey of 3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]pyrazine-2-carbonitrile?
The InChIKey is OJEGRIVVENRAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6/c1-10-8-11(2)19(18-10)7-3-4-16-13-12(9-14)15-5-6-17-13/h5-6,8H,3-4,7H2,1-2H3,(H,16,17).
What are the key properties of 3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]pyrazine-2-carbonitrile?
3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]pyrazine-2-carbonitrile has a molecular weight of 256.31 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]pyrazine-2-carbonitrile is sourced from PubChem (CID 115605234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).