2-(3-tert-butyl-5-methylpyrazol-1-yl)-2-methylpropanenitrile

C12H19N3 — CID 166572001

IUPAC2-(3-tert-butyl-5-methylpyrazol-1-yl)-2-methylpropanenitrile
SMILESCc1cc(C(C)(C)C)nn1C(C)(C)C#N
InChIInChI=1S/C12H19N3/c1-9-7-10(11(2,3)4)14-15(9)12(5,6)8-13/h7H,1-6H3
InChIKeyPYTIZOQNODIALB-UHFFFAOYSA-N
MW205.30 g/mol
LogP2.75
Rot. Bonds1

About 2-(3-tert-butyl-5-methylpyrazol-1-yl)-2-methylpropanenitrile

2-(3-tert-butyl-5-methylpyrazol-1-yl)-2-methylpropanenitrile (PubChem CID 166572001) has the molecular formula C12H19N3 and a molecular weight of 205.30 g/mol. Its IUPAC name is 2-(3-tert-butyl-5-methylpyrazol-1-yl)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(3-tert-butyl-5-methylpyrazol-1-yl)-2-methylpropanenitrile
PubChem CID166572001
Molecular FormulaC12H19N3
Molecular Weight205.30 g/mol
Exact Mass205.16
IUPAC Name2-(3-tert-butyl-5-methylpyrazol-1-yl)-2-methylpropanenitrile
SMILESCc1cc(C(C)(C)C)nn1C(C)(C)C#N
InChIInChI=1S/C12H19N3/c1-9-7-10(11(2,3)4)14-15(9)12(5,6)8-13/h7H,1-6H3
InChIKeyPYTIZOQNODIALB-UHFFFAOYSA-N
XLogP2.75
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butyl-5-methylpyrazol-1-yl)-2-methylpropanenitrile?
The IUPAC name of 2-(3-tert-butyl-5-methylpyrazol-1-yl)-2-methylpropanenitrile (CID 166572001) is 2-(3-tert-butyl-5-methylpyrazol-1-yl)-2-methylpropanenitrile.
What is the SMILES notation for 2-(3-tert-butyl-5-methylpyrazol-1-yl)-2-methylpropanenitrile?
The canonical SMILES for 2-(3-tert-butyl-5-methylpyrazol-1-yl)-2-methylpropanenitrile is Cc1cc(C(C)(C)C)nn1C(C)(C)C#N.
What is the InChIKey of 2-(3-tert-butyl-5-methylpyrazol-1-yl)-2-methylpropanenitrile?
The InChIKey is PYTIZOQNODIALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3/c1-9-7-10(11(2,3)4)14-15(9)12(5,6)8-13/h7H,1-6H3.
What are the key properties of 2-(3-tert-butyl-5-methylpyrazol-1-yl)-2-methylpropanenitrile?
2-(3-tert-butyl-5-methylpyrazol-1-yl)-2-methylpropanenitrile has a molecular weight of 205.30 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butyl-5-methylpyrazol-1-yl)-2-methylpropanenitrile is sourced from PubChem (CID 166572001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).