2-piperidin-1-yl-4-propan-2-yl-3H-pyrrole-5-carbonitrile

C13H19N3 — CID 170144696

IUPAC2-piperidin-1-yl-4-propan-2-yl-3H-pyrrole-5-carbonitrile
SMILESCC(C)C1=C(C#N)N=C(N2CCCCC2)C1
InChIInChI=1S/C13H19N3/c1-10(2)11-8-13(15-12(11)9-14)16-6-4-3-5-7-16/h10H,3-8H2,1-2H3
InChIKeyZEPMALYGBKFFHR-UHFFFAOYSA-N
MW217.32 g/mol
LogP2.71
Rot. Bonds1

About 2-piperidin-1-yl-4-propan-2-yl-3H-pyrrole-5-carbonitrile

2-piperidin-1-yl-4-propan-2-yl-3H-pyrrole-5-carbonitrile (PubChem CID 170144696) has the molecular formula C13H19N3 and a molecular weight of 217.32 g/mol. Its IUPAC name is 2-piperidin-1-yl-4-propan-2-yl-3H-pyrrole-5-carbonitrile.

Molecular Properties

Compound Name2-piperidin-1-yl-4-propan-2-yl-3H-pyrrole-5-carbonitrile
PubChem CID170144696
Molecular FormulaC13H19N3
Molecular Weight217.32 g/mol
Exact Mass217.16
IUPAC Name2-piperidin-1-yl-4-propan-2-yl-3H-pyrrole-5-carbonitrile
SMILESCC(C)C1=C(C#N)N=C(N2CCCCC2)C1
InChIInChI=1S/C13H19N3/c1-10(2)11-8-13(15-12(11)9-14)16-6-4-3-5-7-16/h10H,3-8H2,1-2H3
InChIKeyZEPMALYGBKFFHR-UHFFFAOYSA-N
XLogP2.71
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.32
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-yl-4-propan-2-yl-3H-pyrrole-5-carbonitrile?
The IUPAC name of 2-piperidin-1-yl-4-propan-2-yl-3H-pyrrole-5-carbonitrile (CID 170144696) is 2-piperidin-1-yl-4-propan-2-yl-3H-pyrrole-5-carbonitrile.
What is the SMILES notation for 2-piperidin-1-yl-4-propan-2-yl-3H-pyrrole-5-carbonitrile?
The canonical SMILES for 2-piperidin-1-yl-4-propan-2-yl-3H-pyrrole-5-carbonitrile is CC(C)C1=C(C#N)N=C(N2CCCCC2)C1.
What is the InChIKey of 2-piperidin-1-yl-4-propan-2-yl-3H-pyrrole-5-carbonitrile?
The InChIKey is ZEPMALYGBKFFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3/c1-10(2)11-8-13(15-12(11)9-14)16-6-4-3-5-7-16/h10H,3-8H2,1-2H3.
What are the key properties of 2-piperidin-1-yl-4-propan-2-yl-3H-pyrrole-5-carbonitrile?
2-piperidin-1-yl-4-propan-2-yl-3H-pyrrole-5-carbonitrile has a molecular weight of 217.32 g/mol, XLogP of 2.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-yl-4-propan-2-yl-3H-pyrrole-5-carbonitrile is sourced from PubChem (CID 170144696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).