(5S)-1-ethyl-5-methylpyrazolidin-3-one;molecular hydrogen

C6H14N2O — CID 166080142

IUPAC(5S)-1-ethyl-5-methylpyrazolidin-3-one;molecular hydrogen
SMILESCCN1NC(=O)C[C@@H]1C.[H][H]
InChIInChI=1S/C6H12N2O.H2/c1-3-8-5(2)4-6(9)7-8;/h5H,3-4H2,1-2H3,(H,7,9);1H/t5-;/m0./s1
InChIKeyBKVSDGMJQGCCNN-JEDNCBNOSA-N
MW130.19 g/mol
LogP0.38
Rot. Bonds1

About (5S)-1-ethyl-5-methylpyrazolidin-3-one;molecular hydrogen

(5S)-1-ethyl-5-methylpyrazolidin-3-one;molecular hydrogen (PubChem CID 166080142) has the molecular formula C6H14N2O and a molecular weight of 130.19 g/mol. Its IUPAC name is (5S)-1-ethyl-5-methylpyrazolidin-3-one;molecular hydrogen.

Molecular Properties

Compound Name(5S)-1-ethyl-5-methylpyrazolidin-3-one;molecular hydrogen
PubChem CID166080142
Molecular FormulaC6H14N2O
Molecular Weight130.19 g/mol
Exact Mass130.11
IUPAC Name(5S)-1-ethyl-5-methylpyrazolidin-3-one;molecular hydrogen
SMILESCCN1NC(=O)C[C@@H]1C.[H][H]
InChIInChI=1S/C6H12N2O.H2/c1-3-8-5(2)4-6(9)7-8;/h5H,3-4H2,1-2H3,(H,7,9);1H/t5-;/m0./s1
InChIKeyBKVSDGMJQGCCNN-JEDNCBNOSA-N
XLogP0.38
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.19
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-1-ethyl-5-methylpyrazolidin-3-one;molecular hydrogen?
The IUPAC name of (5S)-1-ethyl-5-methylpyrazolidin-3-one;molecular hydrogen (CID 166080142) is (5S)-1-ethyl-5-methylpyrazolidin-3-one;molecular hydrogen.
What is the SMILES notation for (5S)-1-ethyl-5-methylpyrazolidin-3-one;molecular hydrogen?
The canonical SMILES for (5S)-1-ethyl-5-methylpyrazolidin-3-one;molecular hydrogen is CCN1NC(=O)C[C@@H]1C.[H][H].
What is the InChIKey of (5S)-1-ethyl-5-methylpyrazolidin-3-one;molecular hydrogen?
The InChIKey is BKVSDGMJQGCCNN-JEDNCBNOSA-N. The full InChI is InChI=1S/C6H12N2O.H2/c1-3-8-5(2)4-6(9)7-8;/h5H,3-4H2,1-2H3,(H,7,9);1H/t5-;/m0./s1.
What are the key properties of (5S)-1-ethyl-5-methylpyrazolidin-3-one;molecular hydrogen?
(5S)-1-ethyl-5-methylpyrazolidin-3-one;molecular hydrogen has a molecular weight of 130.19 g/mol, XLogP of 0.38, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-ethyl-5-methylpyrazolidin-3-one;molecular hydrogen is sourced from PubChem (CID 166080142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).