1-[(4S)-4,5-dimethyl-3,4-dihydropyrazol-2-yl]ethanone

C7H12N2O — CID 163133902

IUPAC1-[(4S)-4,5-dimethyl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1C[C@H](C)C(C)=N1
InChIInChI=1S/C7H12N2O/c1-5-4-9(7(3)10)8-6(5)2/h5H,4H2,1-3H3/t5-/m0/s1
InChIKeyHEVJNJWHERNFBJ-YFKPBYRVSA-N
MW140.19 g/mol
LogP0.86
Rot. Bonds

About 1-[(4S)-4,5-dimethyl-3,4-dihydropyrazol-2-yl]ethanone

1-[(4S)-4,5-dimethyl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 163133902) has the molecular formula C7H12N2O and a molecular weight of 140.19 g/mol. Its IUPAC name is 1-[(4S)-4,5-dimethyl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[(4S)-4,5-dimethyl-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID163133902
Molecular FormulaC7H12N2O
Molecular Weight140.19 g/mol
Exact Mass140.09
IUPAC Name1-[(4S)-4,5-dimethyl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1C[C@H](C)C(C)=N1
InChIInChI=1S/C7H12N2O/c1-5-4-9(7(3)10)8-6(5)2/h5H,4H2,1-3H3/t5-/m0/s1
InChIKeyHEVJNJWHERNFBJ-YFKPBYRVSA-N
XLogP0.86
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.19
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4S)-2,4,5-trimethyl-3,4-dihydropyrazole
CID 144949916
(2S,5R)-1-acetyl-2,5-dimethylpiperidin-4-one
CID 71381735
1-[3-(3-methyldiazirin-3-yl)azetidin-1-yl]ethanone
CID 167740587
1-acetyl-3-methylpyrrolidine-2,5-dione;ethane
CID 143333871
1-(6-hydroxy-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]non-8-en-7-yl)ethanone
CID 3761630
1-(2,3,4,5-tetramethyl-2,5-dihydropyrrol-1-yl)ethanone
CID 14248785
ethane;1-(3-methylazetidin-1-yl)ethanone
CID 143998304
1-[(2R,5R)-5-hydroxy-2-methylpiperidin-1-yl]ethanone
CID 93498601
1-(2-methyl-3-azabicyclo[3.1.0]hexan-3-yl)ethanone
CID 77427420
1-(2,5-dimethylpiperidin-1-yl)ethanone;ethane
CID 156753838
1-[(4S)-3,3,4-trimethylpyrrolidin-1-yl]ethanone
CID 174295698
1-hydroxy-2,4-dimethylpyrazolidin-3-one
CID 19914346

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4,5-dimethyl-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[(4S)-4,5-dimethyl-3,4-dihydropyrazol-2-yl]ethanone (CID 163133902) is 1-[(4S)-4,5-dimethyl-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[(4S)-4,5-dimethyl-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[(4S)-4,5-dimethyl-3,4-dihydropyrazol-2-yl]ethanone is CC(=O)N1C[C@H](C)C(C)=N1.
What is the InChIKey of 1-[(4S)-4,5-dimethyl-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is HEVJNJWHERNFBJ-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H12N2O/c1-5-4-9(7(3)10)8-6(5)2/h5H,4H2,1-3H3/t5-/m0/s1.
What are the key properties of 1-[(4S)-4,5-dimethyl-3,4-dihydropyrazol-2-yl]ethanone?
1-[(4S)-4,5-dimethyl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 140.19 g/mol, XLogP of 0.86, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4,5-dimethyl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 163133902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).