CAS 562815-62-7|2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-amine|2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethanamine|[2-(4-Ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-amine|2-(4-ethyl-3,5-dimethyl-1H-...

General Information

Structure

Molecular Formula

C₉H₁₇N₃

Molecular Mass

167.25138

Exact Mass

167.14224756

Charge

InChI

InChI=1S/C9H17N3/c1-4-9-7(2)11-12(6-5-10)8(9)3/h4-6,10H2,1-3H3

InChIKey

HKOVPOLLMYNWQT-UHFFFAOYSA-N

Canonic Smiles

NCCn1nc(c(c1C)CC)C

Isomeric Smiles

n1(c(c(c(n1)C)CC)C)CCN

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

-2.109073

LogD (pH = 7.4)

-1.2805743

Log P

0.89304364

Molar Refractivity

62.2946

Polarizability

19.393108

Polar Surface Area

43.84

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethanamine

IUPAC name

2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-amine

Synonyms

[2-(4-Ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-amine2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethanamine

Names and Identifiers

Registration numbers

PubChem CID

PubChem SID

MDL Number

CAS Number

Registration numbers

Properties

Safety Information

Storage Warning

IRRITANT

MSDS Link

Download link

TSCA Listed

false

Properties

Related Proteins

No Data Available

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Molecular Spectra

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Molecule Details

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References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

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General Information

Calculated Properties

• RDKit

• JChem

Data Source

• Commercial Catalog

• Academic Data

Names and Identifiers

• IUPAC Traditional name

• IUPAC name

• Synonyms

Registration numbers

• PubChem CID

• PubChem SID

• MDL Number

• CAS Number

• Safety Information

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:57579