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

C12H20N4 — CID 166840017

IUPAC2-[(3-tert-butyl-1H-pyrazol-5-yl)methylamino]butanenitrile
SMILESCCC(C#N)NCc1cc(C(C)(C)C)n[nH]1
InChIInChI=1S/C12H20N4/c1-5-9(7-13)14-8-10-6-11(16-15-10)12(2,3)4/h6,9,14H,5,8H2,1-4H3,(H,15,16)
InChIKeyHRNALWSWRQQKOM-UHFFFAOYSA-N
MW220.32 g/mol
LogP2.10
Rot. Bonds4

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

2-[(3-tert-butyl-1H-pyrazol-5-yl)methylamino]butanenitrile (PubChem CID 166840017) has the molecular formula C12H20N4 and a molecular weight of 220.32 g/mol. Its IUPAC name is 2-[(3-tert-butyl-1H-pyrazol-5-yl)methylamino]butanenitrile.

Molecular Properties

Compound Name2-[(3-tert-butyl-1H-pyrazol-5-yl)methylamino]butanenitrile
PubChem CID166840017
Molecular FormulaC12H20N4
Molecular Weight220.32 g/mol
Exact Mass220.17
IUPAC Name2-[(3-tert-butyl-1H-pyrazol-5-yl)methylamino]butanenitrile
SMILESCCC(C#N)NCc1cc(C(C)(C)C)n[nH]1
InChIInChI=1S/C12H20N4/c1-5-9(7-13)14-8-10-6-11(16-15-10)12(2,3)4/h6,9,14H,5,8H2,1-4H3,(H,15,16)
InChIKeyHRNALWSWRQQKOM-UHFFFAOYSA-N
XLogP2.10
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 52.10
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]butanenitrile?
The IUPAC name of 2-[(3-tert-butyl-1H-pyrazol-5-yl)methylamino]butanenitrile (CID 166840017) is 2-[(3-tert-butyl-1H-pyrazol-5-yl)methylamino]butanenitrile.
What is the SMILES notation for 2-[(3-tert-butyl-1H-pyrazol-5-yl)methylamino]butanenitrile?
The canonical SMILES for 2-[(3-tert-butyl-1H-pyrazol-5-yl)methylamino]butanenitrile is CCC(C#N)NCc1cc(C(C)(C)C)n[nH]1.
What is the InChIKey of 2-[(3-tert-butyl-1H-pyrazol-5-yl)methylamino]butanenitrile?
The InChIKey is HRNALWSWRQQKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4/c1-5-9(7-13)14-8-10-6-11(16-15-10)12(2,3)4/h6,9,14H,5,8H2,1-4H3,(H,15,16).
What are the key properties of 2-[(3-tert-butyl-1H-pyrazol-5-yl)methylamino]butanenitrile?
2-[(3-tert-butyl-1H-pyrazol-5-yl)methylamino]butanenitrile has a molecular weight of 220.32 g/mol, XLogP of 2.10, 4 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]butanenitrile is sourced from PubChem (CID 166840017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).