3-(5-amino-3-tert-butylpyrazol-1-yl)benzonitrile

C14H16N4 — CID 43543003

IUPAC3-(5-amino-3-tert-butylpyrazol-1-yl)benzonitrile
SMILESCC(C)(C)c1cc(N)n(-c2cccc(C#N)c2)n1
InChIInChI=1S/C14H16N4/c1-14(2,3)12-8-13(16)18(17-12)11-6-4-5-10(7-11)9-15/h4-8H,16H2,1-3H3
InChIKeyPLBIIYNGXZDKGO-UHFFFAOYSA-N
MW240.31 g/mol
LogP2.62
Rot. Bonds1

About 3-(5-amino-3-tert-butylpyrazol-1-yl)benzonitrile

3-(5-amino-3-tert-butylpyrazol-1-yl)benzonitrile (PubChem CID 43543003) has the molecular formula C14H16N4 and a molecular weight of 240.31 g/mol. Its IUPAC name is 3-(5-amino-3-tert-butylpyrazol-1-yl)benzonitrile.

Molecular Properties

Compound Name3-(5-amino-3-tert-butylpyrazol-1-yl)benzonitrile
PubChem CID43543003
Molecular FormulaC14H16N4
Molecular Weight240.31 g/mol
Exact Mass240.14
IUPAC Name3-(5-amino-3-tert-butylpyrazol-1-yl)benzonitrile
SMILESCC(C)(C)c1cc(N)n(-c2cccc(C#N)c2)n1
InChIInChI=1S/C14H16N4/c1-14(2,3)12-8-13(16)18(17-12)11-6-4-5-10(7-11)9-15/h4-8H,16H2,1-3H3
InChIKeyPLBIIYNGXZDKGO-UHFFFAOYSA-N
XLogP2.62
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-3-tert-butylpyrazol-1-yl)benzonitrile?
The IUPAC name of 3-(5-amino-3-tert-butylpyrazol-1-yl)benzonitrile (CID 43543003) is 3-(5-amino-3-tert-butylpyrazol-1-yl)benzonitrile.
What is the SMILES notation for 3-(5-amino-3-tert-butylpyrazol-1-yl)benzonitrile?
The canonical SMILES for 3-(5-amino-3-tert-butylpyrazol-1-yl)benzonitrile is CC(C)(C)c1cc(N)n(-c2cccc(C#N)c2)n1.
What is the InChIKey of 3-(5-amino-3-tert-butylpyrazol-1-yl)benzonitrile?
The InChIKey is PLBIIYNGXZDKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4/c1-14(2,3)12-8-13(16)18(17-12)11-6-4-5-10(7-11)9-15/h4-8H,16H2,1-3H3.
What are the key properties of 3-(5-amino-3-tert-butylpyrazol-1-yl)benzonitrile?
3-(5-amino-3-tert-butylpyrazol-1-yl)benzonitrile has a molecular weight of 240.31 g/mol, XLogP of 2.62, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-3-tert-butylpyrazol-1-yl)benzonitrile is sourced from PubChem (CID 43543003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).