3-chloro-2-(propan-2-yl)-4H,5H-pyrazolo[1,5-d][1,2,4]triazin-4-one|9-chloro-8-isopropylpyrazolo[1,5-d][1,2,4]triazinone|3-chloro-2-isopropyl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one

General Information

Structure

Molecular Formula

C₈H₉ClN₄O

Molecular Mass

212.63626

Exact Mass

212.04648861

Charge

InChI

InChI=1S/C8H9ClN4O/c1-4(2)6-5(9)7-8(14)11-10-3-13(7)12-6/h3-4H,1-2H3,(H,11,14)

InChIKey

KIUPXKAJNCDDIM-UHFFFAOYSA-N

Canonic Smiles

CC(c1nn2c(c1Cl)c(=O)[nH]nc2)C

Isomeric Smiles

c12n(nc(c1Cl)C(C)C)cn[nH]c2=O

Calculated Properties

JChem

Acid pKa

9.837379

H Acceptors

H Donor

LogD (pH = 5.5)

0.8091347

LogD (pH = 7.4)

0.8077498

Log P

0.8091524

Molar Refractivity

63.1508

Polarizability

19.308521

Polar Surface Area

59.28

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

3-chloro-2-(propan-2-yl)-4H,5H-pyrazolo[1,5-d][1,2,4]triazin-4-one

Synonyms

9-chloro-8-isopropylpyrazolo[1,5-d][1,2,4]triazinone

IUPAC Traditional name

3-chloro-2-isopropyl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one

Names and Identifiers

Registration numbers

PubChem SID

162215635

PubChem CID

71308088

Registration numbers

Properties

No Data Available

Click here to submit data

Related Proteins

No Data Available

Click here to submit data

Molecular Spectra

No Data Available

Click here to submit data

Molecule Details

暂无数据

点击上传数据

References

PubChem Literature

No Data Available

Click here to submit data

References

Bioactivity

PubChem BioAssay

Bioactivity

Molecule

ID:121282