9-[(4-pyrazol-1-ylphenyl)methyl]-2-[2-(2,2,2-trifluoroethoxy)phenyl]-7H-purin-8-one

C23H17F3N6O2 — CID 129140248

IUPAC9-[(4-pyrazol-1-ylphenyl)methyl]-2-[2-(2,2,2-trifluoroethoxy)phenyl]-7H-purin-8-one
SMILESO=c1[nH]c2cnc(-c3ccccc3OCC(F)(F)F)nc2n1Cc1ccc(-n2cccn2)cc1
InChIInChI=1S/C23H17F3N6O2/c24-23(25,26)14-34-19-5-2-1-4-17(19)20-27-12-18-21(30-20)31(22(33)29-18)13-15-6-8-16(9-7-15)32-11-3-10-28-32/h1-12H,13-14H2,(H,29,33)
InChIKeyINNHJKMPZHZMEM-UHFFFAOYSA-N
MW466.42 g/mol
LogP3.96
Rot. Bonds6

About 9-[(4-pyrazol-1-ylphenyl)methyl]-2-[2-(2,2,2-trifluoroethoxy)phenyl]-7H-purin-8-one

9-[(4-pyrazol-1-ylphenyl)methyl]-2-[2-(2,2,2-trifluoroethoxy)phenyl]-7H-purin-8-one (PubChem CID 129140248) has the molecular formula C23H17F3N6O2 and a molecular weight of 466.42 g/mol. Its IUPAC name is 9-[(4-pyrazol-1-ylphenyl)methyl]-2-[2-(2,2,2-trifluoroethoxy)phenyl]-7H-purin-8-one.

Molecular Properties

Compound Name9-[(4-pyrazol-1-ylphenyl)methyl]-2-[2-(2,2,2-trifluoroethoxy)phenyl]-7H-purin-8-one
PubChem CID129140248
Molecular FormulaC23H17F3N6O2
Molecular Weight466.42 g/mol
Exact Mass466.14
IUPAC Name9-[(4-pyrazol-1-ylphenyl)methyl]-2-[2-(2,2,2-trifluoroethoxy)phenyl]-7H-purin-8-one
SMILESO=c1[nH]c2cnc(-c3ccccc3OCC(F)(F)F)nc2n1Cc1ccc(-n2cccn2)cc1
InChIInChI=1S/C23H17F3N6O2/c24-23(25,26)14-34-19-5-2-1-4-17(19)20-27-12-18-21(30-20)31(22(33)29-18)13-15-6-8-16(9-7-15)32-11-3-10-28-32/h1-12H,13-14H2,(H,29,33)
InChIKeyINNHJKMPZHZMEM-UHFFFAOYSA-N
XLogP3.96
TPSA90.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.42
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-[(4-pyrazol-1-ylphenyl)methyl]-2-[2-(2,2,2-trifluoroethoxy)phenyl]-7H-purin-8-one?
The IUPAC name of 9-[(4-pyrazol-1-ylphenyl)methyl]-2-[2-(2,2,2-trifluoroethoxy)phenyl]-7H-purin-8-one (CID 129140248) is 9-[(4-pyrazol-1-ylphenyl)methyl]-2-[2-(2,2,2-trifluoroethoxy)phenyl]-7H-purin-8-one.
What is the SMILES notation for 9-[(4-pyrazol-1-ylphenyl)methyl]-2-[2-(2,2,2-trifluoroethoxy)phenyl]-7H-purin-8-one?
The canonical SMILES for 9-[(4-pyrazol-1-ylphenyl)methyl]-2-[2-(2,2,2-trifluoroethoxy)phenyl]-7H-purin-8-one is O=c1[nH]c2cnc(-c3ccccc3OCC(F)(F)F)nc2n1Cc1ccc(-n2cccn2)cc1.
What is the InChIKey of 9-[(4-pyrazol-1-ylphenyl)methyl]-2-[2-(2,2,2-trifluoroethoxy)phenyl]-7H-purin-8-one?
The InChIKey is INNHJKMPZHZMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N6O2/c24-23(25,26)14-34-19-5-2-1-4-17(19)20-27-12-18-21(30-20)31(22(33)29-18)13-15-6-8-16(9-7-15)32-11-3-10-28-32/h1-12H,13-14H2,(H,29,33).
What are the key properties of 9-[(4-pyrazol-1-ylphenyl)methyl]-2-[2-(2,2,2-trifluoroethoxy)phenyl]-7H-purin-8-one?
9-[(4-pyrazol-1-ylphenyl)methyl]-2-[2-(2,2,2-trifluoroethoxy)phenyl]-7H-purin-8-one has a molecular weight of 466.42 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-pyrazol-1-ylphenyl)methyl]-2-[2-(2,2,2-trifluoroethoxy)phenyl]-7H-purin-8-one is sourced from PubChem (CID 129140248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).