4-bromo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-3-carbonitrile

C10H16BrN3OS — CID 134545958

IUPAC4-bromo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-3-carbonitrile
SMILESCS(C)(C)CCOCn1cc(Br)c(C#N)n1
InChIInChI=1S/C10H16BrN3OS/c1-16(2,3)5-4-15-8-14-7-9(11)10(6-12)13-14/h7H,4-5,8H2,1-3H3
InChIKeyOCRYSSNLEVHYGV-UHFFFAOYSA-N
MW306.23 g/mol
LogP2.19
Rot. Bonds5

About 4-bromo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-3-carbonitrile

4-bromo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-3-carbonitrile (PubChem CID 134545958) has the molecular formula C10H16BrN3OS and a molecular weight of 306.23 g/mol. Its IUPAC name is 4-bromo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-3-carbonitrile.

Molecular Properties

Compound Name4-bromo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-3-carbonitrile
PubChem CID134545958
Molecular FormulaC10H16BrN3OS
Molecular Weight306.23 g/mol
Exact Mass305.02
IUPAC Name4-bromo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-3-carbonitrile
SMILESCS(C)(C)CCOCn1cc(Br)c(C#N)n1
InChIInChI=1S/C10H16BrN3OS/c1-16(2,3)5-4-15-8-14-7-9(11)10(6-12)13-14/h7H,4-5,8H2,1-3H3
InChIKeyOCRYSSNLEVHYGV-UHFFFAOYSA-N
XLogP2.19
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.23
LogP ≤ 52.19
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

2-[[4-Bromo-3-(difluoromethyl)pyrazol-1-yl]methoxy]ethyl-trimethyl-lambda4-sulfane
CID 130440250
4-Bromo-1-[[2-(trimethylsilyl)ethoxy]methyl]-1H-pyrazole-3-carbonitrile
CID 123690518
4-Bromo-1-methylpyrazole-3-carbonitrile;ethane
CID 144505722
4-Bromo-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile
CID 149758945
2-[(4-Cyano-3-methylpyrazol-1-yl)methoxy]ethyl-dimethylsulfanium
CID 163601138
2-[2-(Trimethyl-lambda4-sulfanyl)ethoxymethyl]pyrazole-3-carbonitrile
CID 171529191
4-Bromo-1-(2-methoxyethyl)-1H-pyrazole-5-carbonitrile
CID 97625138
4-Bromo-1-(2-methoxyethyl)-1H-pyrazole-3-carbonitrile
CID 97625141
4-Bromo-1-methyl-3-(methylsulfanylmethyl)pyrazole
CID 130843156
4-Bromo-3-(2-methoxyethylsulfonylmethyl)-1-methylpyrazole
CID 167762345

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-3-carbonitrile?
The IUPAC name of 4-bromo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-3-carbonitrile (CID 134545958) is 4-bromo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-3-carbonitrile.
What is the SMILES notation for 4-bromo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-3-carbonitrile?
The canonical SMILES for 4-bromo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-3-carbonitrile is CS(C)(C)CCOCn1cc(Br)c(C#N)n1.
What is the InChIKey of 4-bromo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-3-carbonitrile?
The InChIKey is OCRYSSNLEVHYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrN3OS/c1-16(2,3)5-4-15-8-14-7-9(11)10(6-12)13-14/h7H,4-5,8H2,1-3H3.
What are the key properties of 4-bromo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-3-carbonitrile?
4-bromo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-3-carbonitrile has a molecular weight of 306.23 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazole-3-carbonitrile is sourced from PubChem (CID 134545958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).