4-chloro-3-methyl-2H-pyrazolo[3,4-d]pyrimidine

C6H5ClN4 — CID 58931410

IUPAC4-chloro-3-methyl-2H-pyrazolo[3,4-d]pyrimidine
SMILESCc1[nH]nc2ncnc(Cl)c12
InChIInChI=1S/C6H5ClN4/c1-3-4-5(7)8-2-9-6(4)11-10-3/h2H,1H3,(H,8,9,10,11)
InChIKeyXFDFMJYQFBHDMF-UHFFFAOYSA-N
MW168.59 g/mol
LogP1.31
Rot. Bonds

About 4-chloro-3-methyl-2H-pyrazolo[3,4-d]pyrimidine

4-chloro-3-methyl-2H-pyrazolo[3,4-d]pyrimidine (PubChem CID 58931410) has the molecular formula C6H5ClN4 and a molecular weight of 168.59 g/mol. Its IUPAC name is 4-chloro-3-methyl-2H-pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-3-methyl-2H-pyrazolo[3,4-d]pyrimidine
PubChem CID58931410
Molecular FormulaC6H5ClN4
Molecular Weight168.59 g/mol
Exact Mass168.02
IUPAC Name4-chloro-3-methyl-2H-pyrazolo[3,4-d]pyrimidine
SMILESCc1[nH]nc2ncnc(Cl)c12
InChIInChI=1S/C6H5ClN4/c1-3-4-5(7)8-2-9-6(4)11-10-3/h2H,1H3,(H,8,9,10,11)
InChIKeyXFDFMJYQFBHDMF-UHFFFAOYSA-N
XLogP1.31
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.59
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 219854
4-amino-1H-pyrazolo(3,4-d)pyrimidine-3-carbonitrile
CID 262440
1,3-Dimethyl-1h-pyrazolo[3,4-d]pyrimidin-4-amine
CID 219860
1-(tert-butyl)-3-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine (6)
CID 59633844
7-Chloro-5,6-dimethyl-(1,2,4)triazolo(1,5-a)pyrimidine
CID 15516618
6-chloro-3-methyl-1H-pyrazolo(3,4-d)pyrimidine
CID 17569283
4,6-dichloro-3-(propan-2-yl)-1H-pyrazolo(3,4-d)pyrimidine
CID 76847035
4-chloro-3-ethyl-1H-pyrazolo(3,4-d)pyrimidine
CID 76847048
4-Chloro-3-cyclopropyl-1H-pyrazolo[3,4-d]pyrimidine
CID 84665808
3-ethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 89154211
6-chloro-4-methyl-1H-pyrazolo[3,4-d]pyrimidine dihydrochloride
CID 121514129
6-chloro-4-methyl-1H-pyrazolo[3,4-d]pyrimidine
CID 57654266

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methyl-2H-pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 4-chloro-3-methyl-2H-pyrazolo[3,4-d]pyrimidine (CID 58931410) is 4-chloro-3-methyl-2H-pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 4-chloro-3-methyl-2H-pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 4-chloro-3-methyl-2H-pyrazolo[3,4-d]pyrimidine is Cc1[nH]nc2ncnc(Cl)c12.
What is the InChIKey of 4-chloro-3-methyl-2H-pyrazolo[3,4-d]pyrimidine?
The InChIKey is XFDFMJYQFBHDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClN4/c1-3-4-5(7)8-2-9-6(4)11-10-3/h2H,1H3,(H,8,9,10,11).
What are the key properties of 4-chloro-3-methyl-2H-pyrazolo[3,4-d]pyrimidine?
4-chloro-3-methyl-2H-pyrazolo[3,4-d]pyrimidine has a molecular weight of 168.59 g/mol, XLogP of 1.31, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methyl-2H-pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 58931410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).