5,7-dichloro-3-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazolo[4,5-d]pyrimidine

C12H13Cl2F3N4O — CID 162580082

IUPAC5,7-dichloro-3-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazolo[4,5-d]pyrimidine
SMILESCCc1nn(CCCOCC(F)(F)F)c2c(Cl)nc(Cl)nc12
InChIInChI=1S/C12H13Cl2F3N4O/c1-2-7-8-9(10(13)19-11(14)18-8)21(20-7)4-3-5-22-6-12(15,16)17/h2-6H2,1H3
InChIKeyLQRMUPBFKHZCRW-UHFFFAOYSA-N
MW357.16 g/mol
LogP3.66
Rot. Bonds6

About 5,7-dichloro-3-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazolo[4,5-d]pyrimidine

5,7-dichloro-3-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazolo[4,5-d]pyrimidine (PubChem CID 162580082) has the molecular formula C12H13Cl2F3N4O and a molecular weight of 357.16 g/mol. Its IUPAC name is 5,7-dichloro-3-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name5,7-dichloro-3-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazolo[4,5-d]pyrimidine
PubChem CID162580082
Molecular FormulaC12H13Cl2F3N4O
Molecular Weight357.16 g/mol
Exact Mass356.04
IUPAC Name5,7-dichloro-3-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazolo[4,5-d]pyrimidine
SMILESCCc1nn(CCCOCC(F)(F)F)c2c(Cl)nc(Cl)nc12
InChIInChI=1S/C12H13Cl2F3N4O/c1-2-7-8-9(10(13)19-11(14)18-8)21(20-7)4-3-5-22-6-12(15,16)17/h2-6H2,1H3
InChIKeyLQRMUPBFKHZCRW-UHFFFAOYSA-N
XLogP3.66
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.16
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,7-dichloro-3-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazolo[4,5-d]pyrimidine?
The IUPAC name of 5,7-dichloro-3-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazolo[4,5-d]pyrimidine (CID 162580082) is 5,7-dichloro-3-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazolo[4,5-d]pyrimidine.
What is the SMILES notation for 5,7-dichloro-3-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazolo[4,5-d]pyrimidine?
The canonical SMILES for 5,7-dichloro-3-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazolo[4,5-d]pyrimidine is CCc1nn(CCCOCC(F)(F)F)c2c(Cl)nc(Cl)nc12.
What is the InChIKey of 5,7-dichloro-3-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazolo[4,5-d]pyrimidine?
The InChIKey is LQRMUPBFKHZCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2F3N4O/c1-2-7-8-9(10(13)19-11(14)18-8)21(20-7)4-3-5-22-6-12(15,16)17/h2-6H2,1H3.
What are the key properties of 5,7-dichloro-3-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazolo[4,5-d]pyrimidine?
5,7-dichloro-3-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazolo[4,5-d]pyrimidine has a molecular weight of 357.16 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dichloro-3-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazolo[4,5-d]pyrimidine is sourced from PubChem (CID 162580082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).