4-[3,5-dimethyl-1-(pyrazin-2-ylmethyl)pyrazol-4-yl]-2-methylbenzonitrile

C18H17N5 — CID 70879459

IUPAC4-[3,5-dimethyl-1-(pyrazin-2-ylmethyl)pyrazol-4-yl]-2-methylbenzonitrile
SMILESCc1cc(-c2c(C)nn(Cc3cnccn3)c2C)ccc1C#N
InChIInChI=1S/C18H17N5/c1-12-8-15(4-5-16(12)9-19)18-13(2)22-23(14(18)3)11-17-10-20-6-7-21-17/h4-8,10H,11H2,1-3H3
InChIKeyBTEXRZWDVRCHMJ-UHFFFAOYSA-N
MW303.37 g/mol
LogP3.19
Rot. Bonds3

About 4-[3,5-dimethyl-1-(pyrazin-2-ylmethyl)pyrazol-4-yl]-2-methylbenzonitrile

4-[3,5-dimethyl-1-(pyrazin-2-ylmethyl)pyrazol-4-yl]-2-methylbenzonitrile (PubChem CID 70879459) has the molecular formula C18H17N5 and a molecular weight of 303.37 g/mol. Its IUPAC name is 4-[3,5-dimethyl-1-(pyrazin-2-ylmethyl)pyrazol-4-yl]-2-methylbenzonitrile.

Molecular Properties

Compound Name4-[3,5-dimethyl-1-(pyrazin-2-ylmethyl)pyrazol-4-yl]-2-methylbenzonitrile
PubChem CID70879459
Molecular FormulaC18H17N5
Molecular Weight303.37 g/mol
Exact Mass303.15
IUPAC Name4-[3,5-dimethyl-1-(pyrazin-2-ylmethyl)pyrazol-4-yl]-2-methylbenzonitrile
SMILESCc1cc(-c2c(C)nn(Cc3cnccn3)c2C)ccc1C#N
InChIInChI=1S/C18H17N5/c1-12-8-15(4-5-16(12)9-19)18-13(2)22-23(14(18)3)11-17-10-20-6-7-21-17/h4-8,10H,11H2,1-3H3
InChIKeyBTEXRZWDVRCHMJ-UHFFFAOYSA-N
XLogP3.19
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-dimethyl-1-(pyrazin-2-ylmethyl)pyrazol-4-yl]-2-methylbenzonitrile?
The IUPAC name of 4-[3,5-dimethyl-1-(pyrazin-2-ylmethyl)pyrazol-4-yl]-2-methylbenzonitrile (CID 70879459) is 4-[3,5-dimethyl-1-(pyrazin-2-ylmethyl)pyrazol-4-yl]-2-methylbenzonitrile.
What is the SMILES notation for 4-[3,5-dimethyl-1-(pyrazin-2-ylmethyl)pyrazol-4-yl]-2-methylbenzonitrile?
The canonical SMILES for 4-[3,5-dimethyl-1-(pyrazin-2-ylmethyl)pyrazol-4-yl]-2-methylbenzonitrile is Cc1cc(-c2c(C)nn(Cc3cnccn3)c2C)ccc1C#N.
What is the InChIKey of 4-[3,5-dimethyl-1-(pyrazin-2-ylmethyl)pyrazol-4-yl]-2-methylbenzonitrile?
The InChIKey is BTEXRZWDVRCHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5/c1-12-8-15(4-5-16(12)9-19)18-13(2)22-23(14(18)3)11-17-10-20-6-7-21-17/h4-8,10H,11H2,1-3H3.
What are the key properties of 4-[3,5-dimethyl-1-(pyrazin-2-ylmethyl)pyrazol-4-yl]-2-methylbenzonitrile?
4-[3,5-dimethyl-1-(pyrazin-2-ylmethyl)pyrazol-4-yl]-2-methylbenzonitrile has a molecular weight of 303.37 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-dimethyl-1-(pyrazin-2-ylmethyl)pyrazol-4-yl]-2-methylbenzonitrile is sourced from PubChem (CID 70879459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).