5-amino-1-(2,2-dimethyloxan-4-yl)pyrazole-4-carbonitrile

C11H16N4O — CID 13431670

IUPAC5-amino-1-(2,2-dimethyloxan-4-yl)pyrazole-4-carbonitrile
SMILESCC1(C)CC(n2ncc(C#N)c2N)CCO1
InChIInChI=1S/C11H16N4O/c1-11(2)5-9(3-4-16-11)15-10(13)8(6-12)7-14-15/h7,9H,3-5,13H2,1-2H3
InChIKeyCNWSRQKZIVDSJV-UHFFFAOYSA-N
MW220.28 g/mol
LogP1.47
Rot. Bonds1

About 5-amino-1-(2,2-dimethyloxan-4-yl)pyrazole-4-carbonitrile

5-amino-1-(2,2-dimethyloxan-4-yl)pyrazole-4-carbonitrile (PubChem CID 13431670) has the molecular formula C11H16N4O and a molecular weight of 220.28 g/mol. Its IUPAC name is 5-amino-1-(2,2-dimethyloxan-4-yl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-(2,2-dimethyloxan-4-yl)pyrazole-4-carbonitrile
PubChem CID13431670
Molecular FormulaC11H16N4O
Molecular Weight220.28 g/mol
Exact Mass220.13
IUPAC Name5-amino-1-(2,2-dimethyloxan-4-yl)pyrazole-4-carbonitrile
SMILESCC1(C)CC(n2ncc(C#N)c2N)CCO1
InChIInChI=1S/C11H16N4O/c1-11(2)5-9(3-4-16-11)15-10(13)8(6-12)7-14-15/h7,9H,3-5,13H2,1-2H3
InChIKeyCNWSRQKZIVDSJV-UHFFFAOYSA-N
XLogP1.47
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.28
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(2,2-dimethyloxan-4-yl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-(2,2-dimethyloxan-4-yl)pyrazole-4-carbonitrile (CID 13431670) is 5-amino-1-(2,2-dimethyloxan-4-yl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-(2,2-dimethyloxan-4-yl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-(2,2-dimethyloxan-4-yl)pyrazole-4-carbonitrile is CC1(C)CC(n2ncc(C#N)c2N)CCO1.
What is the InChIKey of 5-amino-1-(2,2-dimethyloxan-4-yl)pyrazole-4-carbonitrile?
The InChIKey is CNWSRQKZIVDSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O/c1-11(2)5-9(3-4-16-11)15-10(13)8(6-12)7-14-15/h7,9H,3-5,13H2,1-2H3.
What are the key properties of 5-amino-1-(2,2-dimethyloxan-4-yl)pyrazole-4-carbonitrile?
5-amino-1-(2,2-dimethyloxan-4-yl)pyrazole-4-carbonitrile has a molecular weight of 220.28 g/mol, XLogP of 1.47, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(2,2-dimethyloxan-4-yl)pyrazole-4-carbonitrile is sourced from PubChem (CID 13431670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).