2-[(4-ethynylpyrazol-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane

C11H18N2OS — CID 134251199

IUPAC2-[(4-ethynylpyrazol-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane
SMILESC#Cc1cnn(COCCS(C)(C)C)c1
InChIInChI=1S/C11H18N2OS/c1-5-11-8-12-13(9-11)10-14-6-7-15(2,3)4/h1,8-9H,6-7,10H2,2-4H3
InChIKeyHBUFPKAFZCRLMS-UHFFFAOYSA-N
MW226.34 g/mol
LogP1.53
Rot. Bonds5

About 2-[(4-ethynylpyrazol-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane

2-[(4-ethynylpyrazol-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane (PubChem CID 134251199) has the molecular formula C11H18N2OS and a molecular weight of 226.34 g/mol. Its IUPAC name is 2-[(4-ethynylpyrazol-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane.

Molecular Properties

Compound Name2-[(4-ethynylpyrazol-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane
PubChem CID134251199
Molecular FormulaC11H18N2OS
Molecular Weight226.34 g/mol
Exact Mass226.11
IUPAC Name2-[(4-ethynylpyrazol-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane
SMILESC#Cc1cnn(COCCS(C)(C)C)c1
InChIInChI=1S/C11H18N2OS/c1-5-11-8-12-13(9-11)10-14-6-7-15(2,3)4/h1,8-9H,6-7,10H2,2-4H3
InChIKeyHBUFPKAFZCRLMS-UHFFFAOYSA-N
XLogP1.53
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-bromopyrazol-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane
CID 170265239
ethyl 3-(4-ethynylpyrazol-1-yl)propanoate
CID 122240678
2-[(4-chloroimidazol-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane
CID 138712713
4-[5-bromo-3-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridin-1-yl]-2-methylbutan-2-ol
CID 134545929
2-[(6-chloropyrazolo[3,4-b]pyrazin-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane;ethane
CID 177223130
1-(2-trimethylsilylethoxymethyl)pyrazol-4-ol
CID 90030095
2-[[4-[5-bromo-1-(2-methylpropylsulfonyl)pyrrolo[2,3-c]pyridin-3-yl]pyrazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane
CID 134545992
2-(4-ethynylpyrazol-1-yl)-1-pyrrolidin-1-ylethanone
CID 122240514
4-ethynyl-1-[(2-fluorophenyl)methyl]pyrazole
CID 122240593
[1-(cyclopropylmethyl)pyrazol-4-yl]-[5-iodo-2-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]triazol-4-yl]methanol
CID 167278941
benzyl 2-(4-ethynylpyrazol-1-yl)acetate
CID 155798196
4-ethyl-1-(2-methylsulfanylethoxymethyl)pyrazole
CID 166765718

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethynylpyrazol-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane?
The IUPAC name of 2-[(4-ethynylpyrazol-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane (CID 134251199) is 2-[(4-ethynylpyrazol-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane.
What is the SMILES notation for 2-[(4-ethynylpyrazol-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane?
The canonical SMILES for 2-[(4-ethynylpyrazol-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane is C#Cc1cnn(COCCS(C)(C)C)c1.
What is the InChIKey of 2-[(4-ethynylpyrazol-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane?
The InChIKey is HBUFPKAFZCRLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2OS/c1-5-11-8-12-13(9-11)10-14-6-7-15(2,3)4/h1,8-9H,6-7,10H2,2-4H3.
What are the key properties of 2-[(4-ethynylpyrazol-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane?
2-[(4-ethynylpyrazol-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane has a molecular weight of 226.34 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethynylpyrazol-1-yl)methoxy]ethyl-trimethyl-λ4-sulfane is sourced from PubChem (CID 134251199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).