1,3-dimethyl-5-(2-piperidin-3-ylethoxy)pyrazole-4-carbonitrile

C13H20N4O — CID 55241718

IUPAC1,3-dimethyl-5-(2-piperidin-3-ylethoxy)pyrazole-4-carbonitrile
SMILESCc1nn(C)c(OCCC2CCCNC2)c1C#N
InChIInChI=1S/C13H20N4O/c1-10-12(8-14)13(17(2)16-10)18-7-5-11-4-3-6-15-9-11/h11,15H,3-7,9H2,1-2H3
InChIKeyXTBKHLFQRUEGTI-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.37
Rot. Bonds4

About 1,3-dimethyl-5-(2-piperidin-3-ylethoxy)pyrazole-4-carbonitrile

1,3-dimethyl-5-(2-piperidin-3-ylethoxy)pyrazole-4-carbonitrile (PubChem CID 55241718) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 1,3-dimethyl-5-(2-piperidin-3-ylethoxy)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1,3-dimethyl-5-(2-piperidin-3-ylethoxy)pyrazole-4-carbonitrile
PubChem CID55241718
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name1,3-dimethyl-5-(2-piperidin-3-ylethoxy)pyrazole-4-carbonitrile
SMILESCc1nn(C)c(OCCC2CCCNC2)c1C#N
InChIInChI=1S/C13H20N4O/c1-10-12(8-14)13(17(2)16-10)18-7-5-11-4-3-6-15-9-11/h11,15H,3-7,9H2,1-2H3
InChIKeyXTBKHLFQRUEGTI-UHFFFAOYSA-N
XLogP1.37
TPSA62.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(2-piperidin-3-ylethoxy)pyrazole-4-carbonitrile?
The IUPAC name of 1,3-dimethyl-5-(2-piperidin-3-ylethoxy)pyrazole-4-carbonitrile (CID 55241718) is 1,3-dimethyl-5-(2-piperidin-3-ylethoxy)pyrazole-4-carbonitrile.
What is the SMILES notation for 1,3-dimethyl-5-(2-piperidin-3-ylethoxy)pyrazole-4-carbonitrile?
The canonical SMILES for 1,3-dimethyl-5-(2-piperidin-3-ylethoxy)pyrazole-4-carbonitrile is Cc1nn(C)c(OCCC2CCCNC2)c1C#N.
What is the InChIKey of 1,3-dimethyl-5-(2-piperidin-3-ylethoxy)pyrazole-4-carbonitrile?
The InChIKey is XTBKHLFQRUEGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c1-10-12(8-14)13(17(2)16-10)18-7-5-11-4-3-6-15-9-11/h11,15H,3-7,9H2,1-2H3.
What are the key properties of 1,3-dimethyl-5-(2-piperidin-3-ylethoxy)pyrazole-4-carbonitrile?
1,3-dimethyl-5-(2-piperidin-3-ylethoxy)pyrazole-4-carbonitrile has a molecular weight of 248.33 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(2-piperidin-3-ylethoxy)pyrazole-4-carbonitrile is sourced from PubChem (CID 55241718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).