3-ethyl-5,6-dimethyl-1-(2,4,6-trichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-one

C15H13Cl3N4O — CID 5330021

IUPAC3-ethyl-5,6-dimethyl-1-(2,4,6-trichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(C)n(C)c(=O)c12
InChIInChI=1S/C15H13Cl3N4O/c1-4-11-12-14(19-7(2)21(3)15(12)23)22(20-11)13-9(17)5-8(16)6-10(13)18/h5-6H,4H2,1-3H3
InChIKeyAMABCRZTSSMQGX-UHFFFAOYSA-N
MW371.66 g/mol
LogP3.95
Rot. Bonds2

About 3-ethyl-5,6-dimethyl-1-(2,4,6-trichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-one

3-ethyl-5,6-dimethyl-1-(2,4,6-trichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 5330021) has the molecular formula C15H13Cl3N4O and a molecular weight of 371.66 g/mol. Its IUPAC name is 3-ethyl-5,6-dimethyl-1-(2,4,6-trichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-ethyl-5,6-dimethyl-1-(2,4,6-trichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID5330021
Molecular FormulaC15H13Cl3N4O
Molecular Weight371.66 g/mol
Exact Mass370.02
IUPAC Name3-ethyl-5,6-dimethyl-1-(2,4,6-trichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(C)n(C)c(=O)c12
InChIInChI=1S/C15H13Cl3N4O/c1-4-11-12-14(19-7(2)21(3)15(12)23)22(20-11)13-9(17)5-8(16)6-10(13)18/h5-6H,4H2,1-3H3
InChIKeyAMABCRZTSSMQGX-UHFFFAOYSA-N
XLogP3.95
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.66
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5,6-dimethyl-1-(2,4,6-trichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 3-ethyl-5,6-dimethyl-1-(2,4,6-trichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-one (CID 5330021) is 3-ethyl-5,6-dimethyl-1-(2,4,6-trichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-ethyl-5,6-dimethyl-1-(2,4,6-trichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 3-ethyl-5,6-dimethyl-1-(2,4,6-trichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-one is CCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(C)n(C)c(=O)c12.
What is the InChIKey of 3-ethyl-5,6-dimethyl-1-(2,4,6-trichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is AMABCRZTSSMQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl3N4O/c1-4-11-12-14(19-7(2)21(3)15(12)23)22(20-11)13-9(17)5-8(16)6-10(13)18/h5-6H,4H2,1-3H3.
What are the key properties of 3-ethyl-5,6-dimethyl-1-(2,4,6-trichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-one?
3-ethyl-5,6-dimethyl-1-(2,4,6-trichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 371.66 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5,6-dimethyl-1-(2,4,6-trichlorophenyl)pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 5330021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).