1-methyl-5-[3-[[(2S)-oxolan-2-yl]methyl]-1,2,4-oxadiazol-5-yl]pyrrole-3-carbonitrile

C13H14N4O2 — CID 97222256

IUPAC1-methyl-5-[3-[[(2S)-oxolan-2-yl]methyl]-1,2,4-oxadiazol-5-yl]pyrrole-3-carbonitrile
SMILESCn1cc(C#N)cc1-c1nc(C[C@@H]2CCCO2)no1
InChIInChI=1S/C13H14N4O2/c1-17-8-9(7-14)5-11(17)13-15-12(16-19-13)6-10-3-2-4-18-10/h5,8,10H,2-4,6H2,1H3/t10-/m0/s1
InChIKeyVSMFPOKRBAWAAA-JTQLQIEISA-N
MW258.28 g/mol
LogP1.67
Rot. Bonds3

About 1-methyl-5-[3-[[(2S)-oxolan-2-yl]methyl]-1,2,4-oxadiazol-5-yl]pyrrole-3-carbonitrile

1-methyl-5-[3-[[(2S)-oxolan-2-yl]methyl]-1,2,4-oxadiazol-5-yl]pyrrole-3-carbonitrile (PubChem CID 97222256) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 1-methyl-5-[3-[[(2S)-oxolan-2-yl]methyl]-1,2,4-oxadiazol-5-yl]pyrrole-3-carbonitrile.

Molecular Properties

Compound Name1-methyl-5-[3-[[(2S)-oxolan-2-yl]methyl]-1,2,4-oxadiazol-5-yl]pyrrole-3-carbonitrile
PubChem CID97222256
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name1-methyl-5-[3-[[(2S)-oxolan-2-yl]methyl]-1,2,4-oxadiazol-5-yl]pyrrole-3-carbonitrile
SMILESCn1cc(C#N)cc1-c1nc(C[C@@H]2CCCO2)no1
InChIInChI=1S/C13H14N4O2/c1-17-8-9(7-14)5-11(17)13-15-12(16-19-13)6-10-3-2-4-18-10/h5,8,10H,2-4,6H2,1H3/t10-/m0/s1
InChIKeyVSMFPOKRBAWAAA-JTQLQIEISA-N
XLogP1.67
TPSA76.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[3-[[(2S)-oxolan-2-yl]methyl]-1,2,4-oxadiazol-5-yl]pyrrole-3-carbonitrile?
The IUPAC name of 1-methyl-5-[3-[[(2S)-oxolan-2-yl]methyl]-1,2,4-oxadiazol-5-yl]pyrrole-3-carbonitrile (CID 97222256) is 1-methyl-5-[3-[[(2S)-oxolan-2-yl]methyl]-1,2,4-oxadiazol-5-yl]pyrrole-3-carbonitrile.
What is the SMILES notation for 1-methyl-5-[3-[[(2S)-oxolan-2-yl]methyl]-1,2,4-oxadiazol-5-yl]pyrrole-3-carbonitrile?
The canonical SMILES for 1-methyl-5-[3-[[(2S)-oxolan-2-yl]methyl]-1,2,4-oxadiazol-5-yl]pyrrole-3-carbonitrile is Cn1cc(C#N)cc1-c1nc(C[C@@H]2CCCO2)no1.
What is the InChIKey of 1-methyl-5-[3-[[(2S)-oxolan-2-yl]methyl]-1,2,4-oxadiazol-5-yl]pyrrole-3-carbonitrile?
The InChIKey is VSMFPOKRBAWAAA-JTQLQIEISA-N. The full InChI is InChI=1S/C13H14N4O2/c1-17-8-9(7-14)5-11(17)13-15-12(16-19-13)6-10-3-2-4-18-10/h5,8,10H,2-4,6H2,1H3/t10-/m0/s1.
What are the key properties of 1-methyl-5-[3-[[(2S)-oxolan-2-yl]methyl]-1,2,4-oxadiazol-5-yl]pyrrole-3-carbonitrile?
1-methyl-5-[3-[[(2S)-oxolan-2-yl]methyl]-1,2,4-oxadiazol-5-yl]pyrrole-3-carbonitrile has a molecular weight of 258.28 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[3-[[(2S)-oxolan-2-yl]methyl]-1,2,4-oxadiazol-5-yl]pyrrole-3-carbonitrile is sourced from PubChem (CID 97222256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).