(2S,3S)-2-(1,5-dimethylpyrazol-4-yl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonitrile

C13H18N4O2 — CID 98010057

IUPAC(2S,3S)-2-(1,5-dimethylpyrazol-4-yl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonitrile
SMILESCOCCN1C(=O)C[C@H](C#N)[C@H]1c1cnn(C)c1C
InChIInChI=1S/C13H18N4O2/c1-9-11(8-15-16(9)2)13-10(7-14)6-12(18)17(13)4-5-19-3/h8,10,13H,4-6H2,1-3H3/t10-,13+/m1/s1
InChIKeyYGMVROKUQGOPIC-MFKMUULPSA-N
MW262.31 g/mol
LogP0.79
Rot. Bonds4

About (2S,3S)-2-(1,5-dimethylpyrazol-4-yl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonitrile

(2S,3S)-2-(1,5-dimethylpyrazol-4-yl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonitrile (PubChem CID 98010057) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is (2S,3S)-2-(1,5-dimethylpyrazol-4-yl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name(2S,3S)-2-(1,5-dimethylpyrazol-4-yl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonitrile
PubChem CID98010057
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name(2S,3S)-2-(1,5-dimethylpyrazol-4-yl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonitrile
SMILESCOCCN1C(=O)C[C@H](C#N)[C@H]1c1cnn(C)c1C
InChIInChI=1S/C13H18N4O2/c1-9-11(8-15-16(9)2)13-10(7-14)6-12(18)17(13)4-5-19-3/h8,10,13H,4-6H2,1-3H3/t10-,13+/m1/s1
InChIKeyYGMVROKUQGOPIC-MFKMUULPSA-N
XLogP0.79
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(1,5-dimethylpyrazol-4-yl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonitrile?
The IUPAC name of (2S,3S)-2-(1,5-dimethylpyrazol-4-yl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonitrile (CID 98010057) is (2S,3S)-2-(1,5-dimethylpyrazol-4-yl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonitrile.
What is the SMILES notation for (2S,3S)-2-(1,5-dimethylpyrazol-4-yl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonitrile?
The canonical SMILES for (2S,3S)-2-(1,5-dimethylpyrazol-4-yl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonitrile is COCCN1C(=O)C[C@H](C#N)[C@H]1c1cnn(C)c1C.
What is the InChIKey of (2S,3S)-2-(1,5-dimethylpyrazol-4-yl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonitrile?
The InChIKey is YGMVROKUQGOPIC-MFKMUULPSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-9-11(8-15-16(9)2)13-10(7-14)6-12(18)17(13)4-5-19-3/h8,10,13H,4-6H2,1-3H3/t10-,13+/m1/s1.
What are the key properties of (2S,3S)-2-(1,5-dimethylpyrazol-4-yl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonitrile?
(2S,3S)-2-(1,5-dimethylpyrazol-4-yl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonitrile has a molecular weight of 262.31 g/mol, XLogP of 0.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(1,5-dimethylpyrazol-4-yl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonitrile is sourced from PubChem (CID 98010057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).