3-(4-chlorophenyl)-1-ethylpyrazolo[3,4-d]pyrimidin-4-amine

C13H12ClN5 — CID 24866636

IUPAC3-(4-chlorophenyl)-1-ethylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCn1nc(-c2ccc(Cl)cc2)c2c(N)ncnc21
InChIInChI=1S/C13H12ClN5/c1-2-19-13-10(12(15)16-7-17-13)11(18-19)8-3-5-9(14)6-4-8/h3-7H,2H2,1H3,(H2,15,16,17)
InChIKeyMXQCEVKANVBOBU-UHFFFAOYSA-N
MW273.73 g/mol
LogP2.75
Rot. Bonds2

About 3-(4-chlorophenyl)-1-ethylpyrazolo[3,4-d]pyrimidin-4-amine

3-(4-chlorophenyl)-1-ethylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 24866636) has the molecular formula C13H12ClN5 and a molecular weight of 273.73 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-ethylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-ethylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID24866636
Molecular FormulaC13H12ClN5
Molecular Weight273.73 g/mol
Exact Mass273.08
IUPAC Name3-(4-chlorophenyl)-1-ethylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCn1nc(-c2ccc(Cl)cc2)c2c(N)ncnc21
InChIInChI=1S/C13H12ClN5/c1-2-19-13-10(12(15)16-7-17-13)11(18-19)8-3-5-9(14)6-4-8/h3-7H,2H2,1H3,(H2,15,16,17)
InChIKeyMXQCEVKANVBOBU-UHFFFAOYSA-N
XLogP2.75
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.73
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-Chlorophenyl)-1-(1,1-dimethylethyl)-1H-pyrazolo(3,4-d)pyrimidin-4-amine
CID 4878
1-Ter-Butyl-3-P-Tolyl-1h-Pyrazolo[3,4-D]Pyrimidin-4-Ylamine
CID 1400
2-(4-Chlorobenzylamino)-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
CID 24779676
7-benzyl-4-chloro-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidine
CID 1475476
1H-Pyrazolo[3,4-d]pyrimidin-4-amine, 1-(1,1-dimethylethyl)-3-phenyl-
CID 10492061
Unc569
CID 53355503
1-Tert-Butyl-3-[(3-Chlorophenyl)methyl]-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine
CID 59633494
3MB-PP1
CID 24865390
1-methyl-3-naphthalen-2-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 24905144
1-Tert-butyl-3-naphthalen-1-ylpyrazolo(3,4-d)pyrimidin-4-amine
CID 4877
N-[(4-Chlorophenyl)methyl]-1-Methyl-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine
CID 228292
Benzyl-(1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-amine
CID 219778

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-ethylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-(4-chlorophenyl)-1-ethylpyrazolo[3,4-d]pyrimidin-4-amine (CID 24866636) is 3-(4-chlorophenyl)-1-ethylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-(4-chlorophenyl)-1-ethylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(4-chlorophenyl)-1-ethylpyrazolo[3,4-d]pyrimidin-4-amine is CCn1nc(-c2ccc(Cl)cc2)c2c(N)ncnc21.
What is the InChIKey of 3-(4-chlorophenyl)-1-ethylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is MXQCEVKANVBOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5/c1-2-19-13-10(12(15)16-7-17-13)11(18-19)8-3-5-9(14)6-4-8/h3-7H,2H2,1H3,(H2,15,16,17).
What are the key properties of 3-(4-chlorophenyl)-1-ethylpyrazolo[3,4-d]pyrimidin-4-amine?
3-(4-chlorophenyl)-1-ethylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 273.73 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-ethylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 24866636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).