2-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-3-carbonitrile

C10H17N3OS — CID 171529191

IUPAC2-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-3-carbonitrile
SMILESCS(C)(C)CCOCn1nccc1C#N
InChIInChI=1S/C10H17N3OS/c1-15(2,3)7-6-14-9-13-10(8-11)4-5-12-13/h4-5H,6-7,9H2,1-3H3
InChIKeyDLTWHNBYKLQELH-UHFFFAOYSA-N
MW227.33 g/mol
LogP1.42
Rot. Bonds5

About 2-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-3-carbonitrile

2-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-3-carbonitrile (PubChem CID 171529191) has the molecular formula C10H17N3OS and a molecular weight of 227.33 g/mol. Its IUPAC name is 2-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-3-carbonitrile
PubChem CID171529191
Molecular FormulaC10H17N3OS
Molecular Weight227.33 g/mol
Exact Mass227.11
IUPAC Name2-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-3-carbonitrile
SMILESCS(C)(C)CCOCn1nccc1C#N
InChIInChI=1S/C10H17N3OS/c1-15(2,3)7-6-14-9-13-10(8-11)4-5-12-13/h4-5H,6-7,9H2,1-3H3
InChIKeyDLTWHNBYKLQELH-UHFFFAOYSA-N
XLogP1.42
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(Ethoxymethyl)-5-methylpyrazole
CID 22944454
1H-Pyrazole, 1-(ethoxymethyl)-3-methyl-
CID 59826790
1-(2-Methoxyethyl)-1H-pyrazole-3-carbonitrile
CID 97625129
2-[(2-Methylpyrazol-3-yl)methylsulfanyl]ethanol
CID 131225774
Trimethyl-[2-[(5-pent-4-enylpyrazol-1-yl)methoxy]ethyl]-lambda4-sulfane
CID 132235214
4-Bromo-1-[2-(trimethyl-lambda4-sulfanyl)ethoxymethyl]pyrazole-3-carbonitrile
CID 134545958
Trimethyl-[2-[(5-methylpyrazol-1-yl)methoxy]ethyl]-lambda4-sulfane
CID 146288254
2-(Ethoxymethyl)-1,3-dimethylpyrazol-1-ium
CID 151795755
1-Butyl-3-(methylsulfanylmethyl)pyrazole
CID 153717179
3-[3-(Methylsulfanylmethyl)pyrazol-1-yl]propanenitrile
CID 153717187
3-[3-(Propylsulfanylmethyl)pyrazol-1-yl]propanenitrile
CID 158009362
2-[(4-Cyano-3-methylpyrazol-1-yl)methoxy]ethyl-dimethylsulfanium
CID 163601138

Frequently Asked Questions

What is the IUPAC name of 2-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-3-carbonitrile?
The IUPAC name of 2-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-3-carbonitrile (CID 171529191) is 2-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-3-carbonitrile.
What is the SMILES notation for 2-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-3-carbonitrile?
The canonical SMILES for 2-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-3-carbonitrile is CS(C)(C)CCOCn1nccc1C#N.
What is the InChIKey of 2-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-3-carbonitrile?
The InChIKey is DLTWHNBYKLQELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3OS/c1-15(2,3)7-6-14-9-13-10(8-11)4-5-12-13/h4-5H,6-7,9H2,1-3H3.
What are the key properties of 2-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-3-carbonitrile?
2-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-3-carbonitrile has a molecular weight of 227.33 g/mol, XLogP of 1.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-3-carbonitrile is sourced from PubChem (CID 171529191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).