5-amino-1-tert-butylpyrazole-3,4-dicarbonitrile

C9H11N5 — CID 15389840

IUPAC5-amino-1-tert-butylpyrazole-3,4-dicarbonitrile
SMILESCC(C)(C)n1nc(C#N)c(C#N)c1N
InChIInChI=1S/C9H11N5/c1-9(2,3)14-8(12)6(4-10)7(5-11)13-14/h12H2,1-3H3
InChIKeyOSDCRDHOAKIGGH-UHFFFAOYSA-N
MW189.22 g/mol
LogP0.96
Rot. Bonds

About 5-amino-1-tert-butylpyrazole-3,4-dicarbonitrile

5-amino-1-tert-butylpyrazole-3,4-dicarbonitrile (PubChem CID 15389840) has the molecular formula C9H11N5 and a molecular weight of 189.22 g/mol. Its IUPAC name is 5-amino-1-tert-butylpyrazole-3,4-dicarbonitrile.

Molecular Properties

Compound Name5-amino-1-tert-butylpyrazole-3,4-dicarbonitrile
PubChem CID15389840
Molecular FormulaC9H11N5
Molecular Weight189.22 g/mol
Exact Mass189.10
IUPAC Name5-amino-1-tert-butylpyrazole-3,4-dicarbonitrile
SMILESCC(C)(C)n1nc(C#N)c(C#N)c1N
InChIInChI=1S/C9H11N5/c1-9(2,3)14-8(12)6(4-10)7(5-11)13-14/h12H2,1-3H3
InChIKeyOSDCRDHOAKIGGH-UHFFFAOYSA-N
XLogP0.96
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.22
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-tert-butylpyrazole-3,4-dicarbonitrile?
The IUPAC name of 5-amino-1-tert-butylpyrazole-3,4-dicarbonitrile (CID 15389840) is 5-amino-1-tert-butylpyrazole-3,4-dicarbonitrile.
What is the SMILES notation for 5-amino-1-tert-butylpyrazole-3,4-dicarbonitrile?
The canonical SMILES for 5-amino-1-tert-butylpyrazole-3,4-dicarbonitrile is CC(C)(C)n1nc(C#N)c(C#N)c1N.
What is the InChIKey of 5-amino-1-tert-butylpyrazole-3,4-dicarbonitrile?
The InChIKey is OSDCRDHOAKIGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5/c1-9(2,3)14-8(12)6(4-10)7(5-11)13-14/h12H2,1-3H3.
What are the key properties of 5-amino-1-tert-butylpyrazole-3,4-dicarbonitrile?
5-amino-1-tert-butylpyrazole-3,4-dicarbonitrile has a molecular weight of 189.22 g/mol, XLogP of 0.96, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-tert-butylpyrazole-3,4-dicarbonitrile is sourced from PubChem (CID 15389840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).