9-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7,8-dihydro-1H-purin-6-one

C16H13F3N6O — CID 174654536

IUPAC9-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7,8-dihydro-1H-purin-6-one
SMILESO=c1[nH]cnc2c1NCN2c1cnn(Cc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C16H13F3N6O/c17-16(18,19)11-3-1-2-10(4-11)6-24-7-12(5-23-24)25-9-22-13-14(25)20-8-21-15(13)26/h1-5,7-8,22H,6,9H2,(H,20,21,26)
InChIKeyUBIOAXFMDCRBJV-UHFFFAOYSA-N
MW362.32 g/mol
LogP2.55
Rot. Bonds3

About 9-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7,8-dihydro-1H-purin-6-one

9-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7,8-dihydro-1H-purin-6-one (PubChem CID 174654536) has the molecular formula C16H13F3N6O and a molecular weight of 362.32 g/mol. Its IUPAC name is 9-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7,8-dihydro-1H-purin-6-one.

Molecular Properties

Compound Name9-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7,8-dihydro-1H-purin-6-one
PubChem CID174654536
Molecular FormulaC16H13F3N6O
Molecular Weight362.32 g/mol
Exact Mass362.11
IUPAC Name9-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7,8-dihydro-1H-purin-6-one
SMILESO=c1[nH]cnc2c1NCN2c1cnn(Cc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C16H13F3N6O/c17-16(18,19)11-3-1-2-10(4-11)6-24-7-12(5-23-24)25-9-22-13-14(25)20-8-21-15(13)26/h1-5,7-8,22H,6,9H2,(H,20,21,26)
InChIKeyUBIOAXFMDCRBJV-UHFFFAOYSA-N
XLogP2.55
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.32
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

9-[2-(difluoromethoxy)propyl]-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7,8-dihydro-1H-purin-6-one
CID 136651810
1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-sulfonamide
CID 79001292
1-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethanol
CID 62730727
1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-2-one
CID 112708064
1-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propan-1-one
CID 62728193
2,2,2-trifluoro-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetamide
CID 19346859
9-propyl-2-[3-(trifluoromethyl)phenyl]-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7,8-dihydro-1H-purin-6-one
CID 136657206
1-[6-oxo-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-purin-7-yl]butyl dihydrogen phosphate
CID 136502871
1-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-2-one
CID 12678600
N-ethyl-1-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethanamine
CID 62731966
4-phenyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide
CID 19346921
5-chloro-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one
CID 37101752

Frequently Asked Questions

What is the IUPAC name of 9-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7,8-dihydro-1H-purin-6-one?
The IUPAC name of 9-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7,8-dihydro-1H-purin-6-one (CID 174654536) is 9-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7,8-dihydro-1H-purin-6-one.
What is the SMILES notation for 9-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7,8-dihydro-1H-purin-6-one?
The canonical SMILES for 9-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7,8-dihydro-1H-purin-6-one is O=c1[nH]cnc2c1NCN2c1cnn(Cc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 9-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7,8-dihydro-1H-purin-6-one?
The InChIKey is UBIOAXFMDCRBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N6O/c17-16(18,19)11-3-1-2-10(4-11)6-24-7-12(5-23-24)25-9-22-13-14(25)20-8-21-15(13)26/h1-5,7-8,22H,6,9H2,(H,20,21,26).
What are the key properties of 9-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7,8-dihydro-1H-purin-6-one?
9-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7,8-dihydro-1H-purin-6-one has a molecular weight of 362.32 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7,8-dihydro-1H-purin-6-one is sourced from PubChem (CID 174654536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).