5,5-ditert-butyl-1,4-dihydropyrazole-3,4-dicarbonitrile

C13H20N4 — CID 102318901

IUPAC5,5-ditert-butyl-1,4-dihydropyrazole-3,4-dicarbonitrile
SMILESCC(C)(C)C1(C(C)(C)C)NN=C(C#N)C1C#N
InChIInChI=1S/C13H20N4/c1-11(2,3)13(12(4,5)6)9(7-14)10(8-15)16-17-13/h9,17H,1-6H3
InChIKeyXRNLQRCTAVTAEK-UHFFFAOYSA-N
MW232.33 g/mol
LogP2.44
Rot. Bonds

About 5,5-ditert-butyl-1,4-dihydropyrazole-3,4-dicarbonitrile

5,5-ditert-butyl-1,4-dihydropyrazole-3,4-dicarbonitrile (PubChem CID 102318901) has the molecular formula C13H20N4 and a molecular weight of 232.33 g/mol. Its IUPAC name is 5,5-ditert-butyl-1,4-dihydropyrazole-3,4-dicarbonitrile.

Molecular Properties

Compound Name5,5-ditert-butyl-1,4-dihydropyrazole-3,4-dicarbonitrile
PubChem CID102318901
Molecular FormulaC13H20N4
Molecular Weight232.33 g/mol
Exact Mass232.17
IUPAC Name5,5-ditert-butyl-1,4-dihydropyrazole-3,4-dicarbonitrile
SMILESCC(C)(C)C1(C(C)(C)C)NN=C(C#N)C1C#N
InChIInChI=1S/C13H20N4/c1-11(2,3)13(12(4,5)6)9(7-14)10(8-15)16-17-13/h9,17H,1-6H3
InChIKeyXRNLQRCTAVTAEK-UHFFFAOYSA-N
XLogP2.44
TPSA71.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,5-ditert-butyl-1,4-dihydropyrazole-3,4-dicarbonitrile?
The IUPAC name of 5,5-ditert-butyl-1,4-dihydropyrazole-3,4-dicarbonitrile (CID 102318901) is 5,5-ditert-butyl-1,4-dihydropyrazole-3,4-dicarbonitrile.
What is the SMILES notation for 5,5-ditert-butyl-1,4-dihydropyrazole-3,4-dicarbonitrile?
The canonical SMILES for 5,5-ditert-butyl-1,4-dihydropyrazole-3,4-dicarbonitrile is CC(C)(C)C1(C(C)(C)C)NN=C(C#N)C1C#N.
What is the InChIKey of 5,5-ditert-butyl-1,4-dihydropyrazole-3,4-dicarbonitrile?
The InChIKey is XRNLQRCTAVTAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4/c1-11(2,3)13(12(4,5)6)9(7-14)10(8-15)16-17-13/h9,17H,1-6H3.
What are the key properties of 5,5-ditert-butyl-1,4-dihydropyrazole-3,4-dicarbonitrile?
5,5-ditert-butyl-1,4-dihydropyrazole-3,4-dicarbonitrile has a molecular weight of 232.33 g/mol, XLogP of 2.44, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-ditert-butyl-1,4-dihydropyrazole-3,4-dicarbonitrile is sourced from PubChem (CID 102318901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).