2-[(3-tert-butyl-1H-pyrazol-5-yl)methylamino]propanenitrile

C11H18N4 — CID 156892767

IUPAC2-[(3-tert-butyl-1H-pyrazol-5-yl)methylamino]propanenitrile
SMILESCC(C#N)NCc1cc(C(C)(C)C)n[nH]1
InChIInChI=1S/C11H18N4/c1-8(6-12)13-7-9-5-10(15-14-9)11(2,3)4/h5,8,13H,7H2,1-4H3,(H,14,15)
InChIKeyMTKLFWHRBATEQA-UHFFFAOYSA-N
MW206.29 g/mol
LogP1.71
Rot. Bonds3

About 2-[(3-tert-butyl-1H-pyrazol-5-yl)methylamino]propanenitrile

2-[(3-tert-butyl-1H-pyrazol-5-yl)methylamino]propanenitrile (PubChem CID 156892767) has the molecular formula C11H18N4 and a molecular weight of 206.29 g/mol. Its IUPAC name is 2-[(3-tert-butyl-1H-pyrazol-5-yl)methylamino]propanenitrile.

Molecular Properties

Compound Name2-[(3-tert-butyl-1H-pyrazol-5-yl)methylamino]propanenitrile
PubChem CID156892767
Molecular FormulaC11H18N4
Molecular Weight206.29 g/mol
Exact Mass206.15
IUPAC Name2-[(3-tert-butyl-1H-pyrazol-5-yl)methylamino]propanenitrile
SMILESCC(C#N)NCc1cc(C(C)(C)C)n[nH]1
InChIInChI=1S/C11H18N4/c1-8(6-12)13-7-9-5-10(15-14-9)11(2,3)4/h5,8,13H,7H2,1-4H3,(H,14,15)
InChIKeyMTKLFWHRBATEQA-UHFFFAOYSA-N
XLogP1.71
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-tert-butyl-1H-pyrazol-5-yl)methylamino]propanenitrile?
The IUPAC name of 2-[(3-tert-butyl-1H-pyrazol-5-yl)methylamino]propanenitrile (CID 156892767) is 2-[(3-tert-butyl-1H-pyrazol-5-yl)methylamino]propanenitrile.
What is the SMILES notation for 2-[(3-tert-butyl-1H-pyrazol-5-yl)methylamino]propanenitrile?
The canonical SMILES for 2-[(3-tert-butyl-1H-pyrazol-5-yl)methylamino]propanenitrile is CC(C#N)NCc1cc(C(C)(C)C)n[nH]1.
What is the InChIKey of 2-[(3-tert-butyl-1H-pyrazol-5-yl)methylamino]propanenitrile?
The InChIKey is MTKLFWHRBATEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4/c1-8(6-12)13-7-9-5-10(15-14-9)11(2,3)4/h5,8,13H,7H2,1-4H3,(H,14,15).
What are the key properties of 2-[(3-tert-butyl-1H-pyrazol-5-yl)methylamino]propanenitrile?
2-[(3-tert-butyl-1H-pyrazol-5-yl)methylamino]propanenitrile has a molecular weight of 206.29 g/mol, XLogP of 1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-tert-butyl-1H-pyrazol-5-yl)methylamino]propanenitrile is sourced from PubChem (CID 156892767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).