1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

C14H9Cl2F3N4OS — CID 135402887

IUPAC1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCSc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c2nc(C)[nH]c(=O)c12
InChIInChI=1S/C14H9Cl2F3N4OS/c1-5-20-11-9(12(24)21-5)13(25-2)22-23(11)10-7(15)3-6(4-8(10)16)14(17,18)19/h3-4H,1-2H3,(H,20,21,24)
InChIKeyNCZOTTPGPQLHPC-UHFFFAOYSA-N
MW409.22 g/mol
LogP4.46
Rot. Bonds2

About 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135402887) has the molecular formula C14H9Cl2F3N4OS and a molecular weight of 409.22 g/mol. Its IUPAC name is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135402887
Molecular FormulaC14H9Cl2F3N4OS
Molecular Weight409.22 g/mol
Exact Mass407.98
IUPAC Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCSc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c2nc(C)[nH]c(=O)c12
InChIInChI=1S/C14H9Cl2F3N4OS/c1-5-20-11-9(12(24)21-5)13(25-2)22-23(11)10-7(15)3-6(4-8(10)16)14(17,18)19/h3-4H,1-2H3,(H,20,21,24)
InChIKeyNCZOTTPGPQLHPC-UHFFFAOYSA-N
XLogP4.46
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.22
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-methyl-3-(methylsulfanyl)-1-(2,4,6-trichlorophenyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135402910
Pyrazolo[3,4-d]pyrimidin-4-one deriv. 17d
CID 135402925
Pyrazolo[3,4-d]pyrimidin-4-one deriv. 17h
CID 135402934
Pyrazolo[3,4-d]pyrimidin-4-one deriv. 17j
CID 135402937
Pyrazolo[3,4-d]pyrimidin-4-one deriv. 17k
CID 135402938
Pyrazolo[3,4-d]pyrimidin-4-one deriv. 17p
CID 135402948
3-(methylsulfanyl)-1-(2,4,6-trichlorophenyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135402922
5-Amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazole-4-carboxylic acid
CID 18668820
4-Chloro-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methylsulfanylpyrazol-3-amine
CID 18668828
Methyl 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazole-4-carboxylate
CID 18668832
2-[2,6-Dichloro-4-(trifluoromethyl)phenyl]-5-methylsulfanylpyrazol-3-amine
CID 44394641
Ethyl 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazole-4-carboxylate
CID 44394646

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135402887) is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is CSc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c2nc(C)[nH]c(=O)c12.
What is the InChIKey of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is NCZOTTPGPQLHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2F3N4OS/c1-5-20-11-9(12(24)21-5)13(25-2)22-23(11)10-7(15)3-6(4-8(10)16)14(17,18)19/h3-4H,1-2H3,(H,20,21,24).
What are the key properties of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 409.22 g/mol, XLogP of 4.46, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135402887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).