3-(1-ethyl-3,5-dimethylpyrazol-4-yl)propan-1-amine|3-(1-Ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-propylamine|3-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)propan-1-amine

General Information

Structure

Molecular Formula

C₁₀H₁₉N₃

Molecular Mass

181.27796

Exact Mass

181.15789762

Charge

InChI

InChI=1S/C10H19N3/c1-4-13-9(3)10(6-5-7-11)8(2)12-13/h4-7,11H2,1-3H3

InChIKey

PCCYGCSJNVOKNJ-UHFFFAOYSA-N

Canonic Smiles

NCCCc1c(C)nn(c1C)CC

Isomeric Smiles

n1n(c(c(c1C)CCCN)C)CC

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

-2.074743

LogD (pH = 7.4)

-1.549678

Log P

0.9478436

Molar Refractivity

67.2806

Polarizability

21.236694

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

3-(1-ethyl-3,5-dimethylpyrazol-4-yl)propan-1-amine

Synonyms

3-(1-Ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-propylamine

IUPAC name

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

Names and Identifiers

Registration numbers

PubChem CID

23006062

PubChem SID

160994431

MDL Number

MFCD06804141

Registration numbers

Properties

Safety Information

MSDS Link

Download link

Storage Warning

IRRITANT

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

• Synonyms

• IUPAC name

Registration numbers

• PubChem CID

• PubChem SID

• MDL Number

• Safety Information

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:31124