5-(1,4-dioxan-2-ylmethylamino)-1,3-dimethylpyrazole-4-carbonitrile

C11H16N4O2 — CID 63757163

IUPAC5-(1,4-dioxan-2-ylmethylamino)-1,3-dimethylpyrazole-4-carbonitrile
SMILESCc1nn(C)c(NCC2COCCO2)c1C#N
InChIInChI=1S/C11H16N4O2/c1-8-10(5-12)11(15(2)14-8)13-6-9-7-16-3-4-17-9/h9,13H,3-4,6-7H2,1-2H3
InChIKeyAVOQNIHBSIYOEA-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.43
Rot. Bonds3

About 5-(1,4-dioxan-2-ylmethylamino)-1,3-dimethylpyrazole-4-carbonitrile

5-(1,4-dioxan-2-ylmethylamino)-1,3-dimethylpyrazole-4-carbonitrile (PubChem CID 63757163) has the molecular formula C11H16N4O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is 5-(1,4-dioxan-2-ylmethylamino)-1,3-dimethylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-(1,4-dioxan-2-ylmethylamino)-1,3-dimethylpyrazole-4-carbonitrile
PubChem CID63757163
Molecular FormulaC11H16N4O2
Molecular Weight236.27 g/mol
Exact Mass236.13
IUPAC Name5-(1,4-dioxan-2-ylmethylamino)-1,3-dimethylpyrazole-4-carbonitrile
SMILESCc1nn(C)c(NCC2COCCO2)c1C#N
InChIInChI=1S/C11H16N4O2/c1-8-10(5-12)11(15(2)14-8)13-6-9-7-16-3-4-17-9/h9,13H,3-4,6-7H2,1-2H3
InChIKeyAVOQNIHBSIYOEA-UHFFFAOYSA-N
XLogP0.43
TPSA72.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(1,4-dioxan-2-ylmethylamino)-1,3-dimethylpyrazole-4-carbonitrile?
The IUPAC name of 5-(1,4-dioxan-2-ylmethylamino)-1,3-dimethylpyrazole-4-carbonitrile (CID 63757163) is 5-(1,4-dioxan-2-ylmethylamino)-1,3-dimethylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-(1,4-dioxan-2-ylmethylamino)-1,3-dimethylpyrazole-4-carbonitrile?
The canonical SMILES for 5-(1,4-dioxan-2-ylmethylamino)-1,3-dimethylpyrazole-4-carbonitrile is Cc1nn(C)c(NCC2COCCO2)c1C#N.
What is the InChIKey of 5-(1,4-dioxan-2-ylmethylamino)-1,3-dimethylpyrazole-4-carbonitrile?
The InChIKey is AVOQNIHBSIYOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2/c1-8-10(5-12)11(15(2)14-8)13-6-9-7-16-3-4-17-9/h9,13H,3-4,6-7H2,1-2H3.
What are the key properties of 5-(1,4-dioxan-2-ylmethylamino)-1,3-dimethylpyrazole-4-carbonitrile?
5-(1,4-dioxan-2-ylmethylamino)-1,3-dimethylpyrazole-4-carbonitrile has a molecular weight of 236.27 g/mol, XLogP of 0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-dioxan-2-ylmethylamino)-1,3-dimethylpyrazole-4-carbonitrile is sourced from PubChem (CID 63757163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).