1-(3-chlorophenyl)-3-methyl-6-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C13H8ClF3N4O — CID 135521595

IUPAC1-(3-chlorophenyl)-3-methyl-6-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nn(-c2cccc(Cl)c2)c2nc(C(F)(F)F)[nH]c(=O)c12
InChIInChI=1S/C13H8ClF3N4O/c1-6-9-10(18-12(13(15,16)17)19-11(9)22)21(20-6)8-4-2-3-7(14)5-8/h2-5H,1H3,(H,18,19,22)
InChIKeyUYVIFQIPPPRZJF-UHFFFAOYSA-N
MW328.68 g/mol
LogP3.09
Rot. Bonds1

About 1-(3-chlorophenyl)-3-methyl-6-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-(3-chlorophenyl)-3-methyl-6-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135521595) has the molecular formula C13H8ClF3N4O and a molecular weight of 328.68 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-methyl-6-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-methyl-6-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135521595
Molecular FormulaC13H8ClF3N4O
Molecular Weight328.68 g/mol
Exact Mass328.03
IUPAC Name1-(3-chlorophenyl)-3-methyl-6-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nn(-c2cccc(Cl)c2)c2nc(C(F)(F)F)[nH]c(=O)c12
InChIInChI=1S/C13H8ClF3N4O/c1-6-9-10(18-12(13(15,16)17)19-11(9)22)21(20-6)8-4-2-3-7(14)5-8/h2-5H,1H3,(H,18,19,22)
InChIKeyUYVIFQIPPPRZJF-UHFFFAOYSA-N
XLogP3.09
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.68
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-methyl-6-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-(3-chlorophenyl)-3-methyl-6-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135521595) is 1-(3-chlorophenyl)-3-methyl-6-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-(3-chlorophenyl)-3-methyl-6-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-(3-chlorophenyl)-3-methyl-6-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cc1nn(-c2cccc(Cl)c2)c2nc(C(F)(F)F)[nH]c(=O)c12.
What is the InChIKey of 1-(3-chlorophenyl)-3-methyl-6-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is UYVIFQIPPPRZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF3N4O/c1-6-9-10(18-12(13(15,16)17)19-11(9)22)21(20-6)8-4-2-3-7(14)5-8/h2-5H,1H3,(H,18,19,22).
What are the key properties of 1-(3-chlorophenyl)-3-methyl-6-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-(3-chlorophenyl)-3-methyl-6-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 328.68 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-methyl-6-(trifluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135521595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).