1-[1-(2-propan-2-ylsulfanylethoxymethyl)pyrazol-3-yl]ethanone

C11H18N2O2S — CID 121478255

IUPAC1-[1-(2-propan-2-ylsulfanylethoxymethyl)pyrazol-3-yl]ethanone
SMILESCC(=O)c1ccn(COCCSC(C)C)n1
InChIInChI=1S/C11H18N2O2S/c1-9(2)16-7-6-15-8-13-5-4-11(12-13)10(3)14/h4-5,9H,6-8H2,1-3H3
InChIKeyIEGNONMWNDUSCY-UHFFFAOYSA-N
MW242.34 g/mol
LogP2.20
Rot. Bonds7

About 1-[1-(2-propan-2-ylsulfanylethoxymethyl)pyrazol-3-yl]ethanone

1-[1-(2-propan-2-ylsulfanylethoxymethyl)pyrazol-3-yl]ethanone (PubChem CID 121478255) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is 1-[1-(2-propan-2-ylsulfanylethoxymethyl)pyrazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-(2-propan-2-ylsulfanylethoxymethyl)pyrazol-3-yl]ethanone
PubChem CID121478255
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC Name1-[1-(2-propan-2-ylsulfanylethoxymethyl)pyrazol-3-yl]ethanone
SMILESCC(=O)c1ccn(COCCSC(C)C)n1
InChIInChI=1S/C11H18N2O2S/c1-9(2)16-7-6-15-8-13-5-4-11(12-13)10(3)14/h4-5,9H,6-8H2,1-3H3
InChIKeyIEGNONMWNDUSCY-UHFFFAOYSA-N
XLogP2.20
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[1-(2,2-dimethylpropyl)pyrazol-3-yl]ethanone
CID 123550160
1-[1-(2-methylprop-2-enyl)pyrazol-3-yl]ethanone
CID 131065836
ethyl 1-(2-trimethylsilylethoxymethyl)pyrazole-3-carboxylate
CID 69370657
1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxylate
CID 7017316
N-(2-methoxyethyl)-1-(methoxymethyl)pyrazole-3-carboxamide
CID 19270943
1-(1-butylpyrazol-3-yl)-2-methylpropan-1-one
CID 178017881
1-[(3,5-dimethylphenoxy)methyl]-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 19276180
1-[(4-propoxyphenoxy)methyl]pyrazole-3-carboxylic acid
CID 19618654
1-(2-propoxyethyl)pyrazole-3-carboxylic acid
CID 106453892
pentapotassium;gadolinium(3+);bis(1-[[2,4,5-tris[(3-carboxylatopyrazol-1-yl)methyl]phenyl]methyl]pyrazole-3-carboxylate)
CID 11981372
N-(3-methoxypropyl)-1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carboxamide
CID 19276079
1-[2-(butan-2-ylamino)-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19624158

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-propan-2-ylsulfanylethoxymethyl)pyrazol-3-yl]ethanone?
The IUPAC name of 1-[1-(2-propan-2-ylsulfanylethoxymethyl)pyrazol-3-yl]ethanone (CID 121478255) is 1-[1-(2-propan-2-ylsulfanylethoxymethyl)pyrazol-3-yl]ethanone.
What is the SMILES notation for 1-[1-(2-propan-2-ylsulfanylethoxymethyl)pyrazol-3-yl]ethanone?
The canonical SMILES for 1-[1-(2-propan-2-ylsulfanylethoxymethyl)pyrazol-3-yl]ethanone is CC(=O)c1ccn(COCCSC(C)C)n1.
What is the InChIKey of 1-[1-(2-propan-2-ylsulfanylethoxymethyl)pyrazol-3-yl]ethanone?
The InChIKey is IEGNONMWNDUSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S/c1-9(2)16-7-6-15-8-13-5-4-11(12-13)10(3)14/h4-5,9H,6-8H2,1-3H3.
What are the key properties of 1-[1-(2-propan-2-ylsulfanylethoxymethyl)pyrazol-3-yl]ethanone?
1-[1-(2-propan-2-ylsulfanylethoxymethyl)pyrazol-3-yl]ethanone has a molecular weight of 242.34 g/mol, XLogP of 2.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-propan-2-ylsulfanylethoxymethyl)pyrazol-3-yl]ethanone is sourced from PubChem (CID 121478255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).