1-phenyl-6-[3-(2,2,2-trifluoroethoxy)anilino]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C19H14F3N5O2 — CID 137258316

IUPAC1-phenyl-6-[3-(2,2,2-trifluoroethoxy)anilino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(Nc2cccc(OCC(F)(F)F)c2)nc2c1cnn2-c1ccccc1
InChIInChI=1S/C19H14F3N5O2/c20-19(21,22)11-29-14-8-4-5-12(9-14)24-18-25-16-15(17(28)26-18)10-23-27(16)13-6-2-1-3-7-13/h1-10H,11H2,(H2,24,25,26,28)
InChIKeyMHHCHUMDJHIWHR-UHFFFAOYSA-N
MW401.35 g/mol
LogP3.79
Rot. Bonds5

About 1-phenyl-6-[3-(2,2,2-trifluoroethoxy)anilino]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-phenyl-6-[3-(2,2,2-trifluoroethoxy)anilino]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137258316) has the molecular formula C19H14F3N5O2 and a molecular weight of 401.35 g/mol. Its IUPAC name is 1-phenyl-6-[3-(2,2,2-trifluoroethoxy)anilino]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-phenyl-6-[3-(2,2,2-trifluoroethoxy)anilino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137258316
Molecular FormulaC19H14F3N5O2
Molecular Weight401.35 g/mol
Exact Mass401.11
IUPAC Name1-phenyl-6-[3-(2,2,2-trifluoroethoxy)anilino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(Nc2cccc(OCC(F)(F)F)c2)nc2c1cnn2-c1ccccc1
InChIInChI=1S/C19H14F3N5O2/c20-19(21,22)11-29-14-8-4-5-12(9-14)24-18-25-16-15(17(28)26-18)10-23-27(16)13-6-2-1-3-7-13/h1-10H,11H2,(H2,24,25,26,28)
InChIKeyMHHCHUMDJHIWHR-UHFFFAOYSA-N
XLogP3.79
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.35
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-6-[3-(2,2,2-trifluoroethoxy)anilino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-phenyl-6-[3-(2,2,2-trifluoroethoxy)anilino]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137258316) is 1-phenyl-6-[3-(2,2,2-trifluoroethoxy)anilino]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-phenyl-6-[3-(2,2,2-trifluoroethoxy)anilino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-phenyl-6-[3-(2,2,2-trifluoroethoxy)anilino]-5H-pyrazolo[5,4-d]pyrimidin-4-one is O=c1[nH]c(Nc2cccc(OCC(F)(F)F)c2)nc2c1cnn2-c1ccccc1.
What is the InChIKey of 1-phenyl-6-[3-(2,2,2-trifluoroethoxy)anilino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is MHHCHUMDJHIWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N5O2/c20-19(21,22)11-29-14-8-4-5-12(9-14)24-18-25-16-15(17(28)26-18)10-23-27(16)13-6-2-1-3-7-13/h1-10H,11H2,(H2,24,25,26,28).
What are the key properties of 1-phenyl-6-[3-(2,2,2-trifluoroethoxy)anilino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-phenyl-6-[3-(2,2,2-trifluoroethoxy)anilino]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 401.35 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-6-[3-(2,2,2-trifluoroethoxy)anilino]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137258316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).