2-[[[(2S,3R)-3-pyrazol-1-ylbutan-2-yl]amino]methyl]indolizine-1-carbonitrile

C17H19N5 — CID 95759744

IUPAC2-[[[(2S,3R)-3-pyrazol-1-ylbutan-2-yl]amino]methyl]indolizine-1-carbonitrile
SMILESC[C@H](NCc1cn2ccccc2c1C#N)[C@@H](C)n1cccn1
InChIInChI=1S/C17H19N5/c1-13(14(2)22-9-5-7-20-22)19-11-15-12-21-8-4-3-6-17(21)16(15)10-18/h3-9,12-14,19H,11H2,1-2H3/t13-,14+/m0/s1
InChIKeyDAVLGCZURGFUOA-UONOGXRCSA-N
MW293.37 g/mol
LogP2.75
Rot. Bonds5

About 2-[[[(2S,3R)-3-pyrazol-1-ylbutan-2-yl]amino]methyl]indolizine-1-carbonitrile

2-[[[(2S,3R)-3-pyrazol-1-ylbutan-2-yl]amino]methyl]indolizine-1-carbonitrile (PubChem CID 95759744) has the molecular formula C17H19N5 and a molecular weight of 293.37 g/mol. Its IUPAC name is 2-[[[(2S,3R)-3-pyrazol-1-ylbutan-2-yl]amino]methyl]indolizine-1-carbonitrile.

Molecular Properties

Compound Name2-[[[(2S,3R)-3-pyrazol-1-ylbutan-2-yl]amino]methyl]indolizine-1-carbonitrile
PubChem CID95759744
Molecular FormulaC17H19N5
Molecular Weight293.37 g/mol
Exact Mass293.16
IUPAC Name2-[[[(2S,3R)-3-pyrazol-1-ylbutan-2-yl]amino]methyl]indolizine-1-carbonitrile
SMILESC[C@H](NCc1cn2ccccc2c1C#N)[C@@H](C)n1cccn1
InChIInChI=1S/C17H19N5/c1-13(14(2)22-9-5-7-20-22)19-11-15-12-21-8-4-3-6-17(21)16(15)10-18/h3-9,12-14,19H,11H2,1-2H3/t13-,14+/m0/s1
InChIKeyDAVLGCZURGFUOA-UONOGXRCSA-N
XLogP2.75
TPSA58.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[[(2S,3R)-3-pyrazol-1-ylbutan-2-yl]amino]methyl]indolizine-1-carbonitrile?
The IUPAC name of 2-[[[(2S,3R)-3-pyrazol-1-ylbutan-2-yl]amino]methyl]indolizine-1-carbonitrile (CID 95759744) is 2-[[[(2S,3R)-3-pyrazol-1-ylbutan-2-yl]amino]methyl]indolizine-1-carbonitrile.
What is the SMILES notation for 2-[[[(2S,3R)-3-pyrazol-1-ylbutan-2-yl]amino]methyl]indolizine-1-carbonitrile?
The canonical SMILES for 2-[[[(2S,3R)-3-pyrazol-1-ylbutan-2-yl]amino]methyl]indolizine-1-carbonitrile is C[C@H](NCc1cn2ccccc2c1C#N)[C@@H](C)n1cccn1.
What is the InChIKey of 2-[[[(2S,3R)-3-pyrazol-1-ylbutan-2-yl]amino]methyl]indolizine-1-carbonitrile?
The InChIKey is DAVLGCZURGFUOA-UONOGXRCSA-N. The full InChI is InChI=1S/C17H19N5/c1-13(14(2)22-9-5-7-20-22)19-11-15-12-21-8-4-3-6-17(21)16(15)10-18/h3-9,12-14,19H,11H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of 2-[[[(2S,3R)-3-pyrazol-1-ylbutan-2-yl]amino]methyl]indolizine-1-carbonitrile?
2-[[[(2S,3R)-3-pyrazol-1-ylbutan-2-yl]amino]methyl]indolizine-1-carbonitrile has a molecular weight of 293.37 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(2S,3R)-3-pyrazol-1-ylbutan-2-yl]amino]methyl]indolizine-1-carbonitrile is sourced from PubChem (CID 95759744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).