5-(2-acetylpiperidin-1-yl)-1,3-dimethylpyrazole-4-carbonitrile

C13H18N4O — CID 55258729

IUPAC5-(2-acetylpiperidin-1-yl)-1,3-dimethylpyrazole-4-carbonitrile
SMILESCC(=O)C1CCCCN1c1c(C#N)c(C)nn1C
InChIInChI=1S/C13H18N4O/c1-9-11(8-14)13(16(3)15-9)17-7-5-4-6-12(17)10(2)18/h12H,4-7H2,1-3H3
InChIKeyLXRMDLUUXKZRPD-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.55
Rot. Bonds2

About 5-(2-acetylpiperidin-1-yl)-1,3-dimethylpyrazole-4-carbonitrile

5-(2-acetylpiperidin-1-yl)-1,3-dimethylpyrazole-4-carbonitrile (PubChem CID 55258729) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 5-(2-acetylpiperidin-1-yl)-1,3-dimethylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-(2-acetylpiperidin-1-yl)-1,3-dimethylpyrazole-4-carbonitrile
PubChem CID55258729
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name5-(2-acetylpiperidin-1-yl)-1,3-dimethylpyrazole-4-carbonitrile
SMILESCC(=O)C1CCCCN1c1c(C#N)c(C)nn1C
InChIInChI=1S/C13H18N4O/c1-9-11(8-14)13(16(3)15-9)17-7-5-4-6-12(17)10(2)18/h12H,4-7H2,1-3H3
InChIKeyLXRMDLUUXKZRPD-UHFFFAOYSA-N
XLogP1.55
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2-acetylpiperidin-1-yl)-1,3-dimethylpyrazole-4-carbonitrile?
The IUPAC name of 5-(2-acetylpiperidin-1-yl)-1,3-dimethylpyrazole-4-carbonitrile (CID 55258729) is 5-(2-acetylpiperidin-1-yl)-1,3-dimethylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-(2-acetylpiperidin-1-yl)-1,3-dimethylpyrazole-4-carbonitrile?
The canonical SMILES for 5-(2-acetylpiperidin-1-yl)-1,3-dimethylpyrazole-4-carbonitrile is CC(=O)C1CCCCN1c1c(C#N)c(C)nn1C.
What is the InChIKey of 5-(2-acetylpiperidin-1-yl)-1,3-dimethylpyrazole-4-carbonitrile?
The InChIKey is LXRMDLUUXKZRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-9-11(8-14)13(16(3)15-9)17-7-5-4-6-12(17)10(2)18/h12H,4-7H2,1-3H3.
What are the key properties of 5-(2-acetylpiperidin-1-yl)-1,3-dimethylpyrazole-4-carbonitrile?
5-(2-acetylpiperidin-1-yl)-1,3-dimethylpyrazole-4-carbonitrile has a molecular weight of 246.31 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-acetylpiperidin-1-yl)-1,3-dimethylpyrazole-4-carbonitrile is sourced from PubChem (CID 55258729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).