CAS 23000-43-3|4-Chloro-1-methyl-1H-pyrazolo[3,4-d]pyrimidine|4-chloro-1-methylpyrazolo[3,4-d]pyrimidine|4-chloro-1-methyl-1H-pyrazolo[3,4-d]pyrimidine|4-Chloro-1-methylpyrazolo[3,4-d]pyrimidine

General Information

Structure

Molecular Formula

C₆H₅ClN₄

Molecular Mass

168.5837

Exact Mass

168.02027386

Charge

InChI

InChI=1S/C6H5ClN4/c1-11-6-4(2-10-11)5(7)8-3-9-6/h2-3H,1H3

InChIKey

AVFLNALVPBLGEV-UHFFFAOYSA-N

Canonic Smiles

Cn1ncc2c1ncnc2Cl

Isomeric Smiles

c1nc2c(c(n1)Cl)cnn2C

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

0.6823511

LogD (pH = 7.4)

0.6880837

Log P

0.6881573

Molar Refractivity

53.7721

Polarizability

15.950134

Polar Surface Area

43.6

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

4-Chloro-1-methyl-1H-pyrazolo[3,4-d]pyrimidine4-Chloro-1-methylpyrazolo[3,4-d]pyrimidine

IUPAC Traditional name

4-chloro-1-methylpyrazolo[3,4-d]pyrimidine

IUPAC name

4-chloro-1-methyl-1H-pyrazolo[3,4-d]pyrimidine

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem CID

PubChem SID

Registration numbers

Properties

Related Proteins

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Molecular Spectra

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Molecule Details

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References

PubChem Literature

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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

• Synonyms

• IUPAC Traditional name

• IUPAC name

Registration numbers

• CAS Number

• MDL Number

• PubChem CID

• PubChem SID

Properties

• Product Information

• Safety Information

• Physical Property

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:70669