9-[2-(difluoromethoxy)propyl]-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7,8-dihydro-1H-purin-6-one

C20H19F5N6O2 — CID 136651810

IUPAC9-[2-(difluoromethoxy)propyl]-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7,8-dihydro-1H-purin-6-one
SMILESCC(CN1c2nc[nH]c(=O)c2NC1c1cnn(Cc2cccc(C(F)(F)F)c2)c1)OC(F)F
InChIInChI=1S/C20H19F5N6O2/c1-11(33-19(21)22)7-31-16(29-15-17(31)26-10-27-18(15)32)13-6-28-30(9-13)8-12-3-2-4-14(5-12)20(23,24)25/h2-6,9-11,16,19,29H,7-8H2,1H3,(H,26,27,32)
InChIKeyRZCISSNYQJSHTO-UHFFFAOYSA-N
MW470.40 g/mol
LogP3.59
Rot. Bonds7

About 9-[2-(difluoromethoxy)propyl]-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7,8-dihydro-1H-purin-6-one

9-[2-(difluoromethoxy)propyl]-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7,8-dihydro-1H-purin-6-one (PubChem CID 136651810) has the molecular formula C20H19F5N6O2 and a molecular weight of 470.40 g/mol. Its IUPAC name is 9-[2-(difluoromethoxy)propyl]-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7,8-dihydro-1H-purin-6-one.

Molecular Properties

Compound Name9-[2-(difluoromethoxy)propyl]-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7,8-dihydro-1H-purin-6-one
PubChem CID136651810
Molecular FormulaC20H19F5N6O2
Molecular Weight470.40 g/mol
Exact Mass470.15
IUPAC Name9-[2-(difluoromethoxy)propyl]-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7,8-dihydro-1H-purin-6-one
SMILESCC(CN1c2nc[nH]c(=O)c2NC1c1cnn(Cc2cccc(C(F)(F)F)c2)c1)OC(F)F
InChIInChI=1S/C20H19F5N6O2/c1-11(33-19(21)22)7-31-16(29-15-17(31)26-10-27-18(15)32)13-6-28-30(9-13)8-12-3-2-4-14(5-12)20(23,24)25/h2-6,9-11,16,19,29H,7-8H2,1H3,(H,26,27,32)
InChIKeyRZCISSNYQJSHTO-UHFFFAOYSA-N
XLogP3.59
TPSA88.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.40
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

9-propyl-2-[3-(trifluoromethyl)phenyl]-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7,8-dihydro-1H-purin-6-one
CID 136657206
9-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7,8-dihydro-1H-purin-6-one
CID 174654536
1-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethanol
CID 62730727
1-[6-oxo-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-purin-7-yl]butyl dihydrogen phosphate
CID 136502871
1-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propan-1-one
CID 62728193
1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-sulfonamide
CID 79001292
N-ethyl-1-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethanamine
CID 62731966
1-(2-methylpropyl)-3-propyl-6-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 69182676
2,2,2-trifluoro-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetamide
CID 19346859
1-(3-ethoxypropyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea
CID 19344331
2-methyl-1-[3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]propan-1-amine
CID 102969413
4-N-propan-2-yl-5-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-imidazole-4,5-dicarboxamide
CID 46264374

Frequently Asked Questions

What is the IUPAC name of 9-[2-(difluoromethoxy)propyl]-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7,8-dihydro-1H-purin-6-one?
The IUPAC name of 9-[2-(difluoromethoxy)propyl]-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7,8-dihydro-1H-purin-6-one (CID 136651810) is 9-[2-(difluoromethoxy)propyl]-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7,8-dihydro-1H-purin-6-one.
What is the SMILES notation for 9-[2-(difluoromethoxy)propyl]-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7,8-dihydro-1H-purin-6-one?
The canonical SMILES for 9-[2-(difluoromethoxy)propyl]-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7,8-dihydro-1H-purin-6-one is CC(CN1c2nc[nH]c(=O)c2NC1c1cnn(Cc2cccc(C(F)(F)F)c2)c1)OC(F)F.
What is the InChIKey of 9-[2-(difluoromethoxy)propyl]-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7,8-dihydro-1H-purin-6-one?
The InChIKey is RZCISSNYQJSHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F5N6O2/c1-11(33-19(21)22)7-31-16(29-15-17(31)26-10-27-18(15)32)13-6-28-30(9-13)8-12-3-2-4-14(5-12)20(23,24)25/h2-6,9-11,16,19,29H,7-8H2,1H3,(H,26,27,32).
What are the key properties of 9-[2-(difluoromethoxy)propyl]-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7,8-dihydro-1H-purin-6-one?
9-[2-(difluoromethoxy)propyl]-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7,8-dihydro-1H-purin-6-one has a molecular weight of 470.40 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(difluoromethoxy)propyl]-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7,8-dihydro-1H-purin-6-one is sourced from PubChem (CID 136651810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).