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

C26H22F6N6O — CID 136657206

IUPAC9-propyl-2-[3-(trifluoromethyl)phenyl]-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7,8-dihydro-1H-purin-6-one
SMILESCCCN1c2nc(-c3cccc(C(F)(F)F)c3)[nH]c(=O)c2NC1c1cnn(Cc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C26H22F6N6O/c1-2-9-38-22(17-12-33-37(14-17)13-15-5-3-7-18(10-15)25(27,28)29)34-20-23(38)35-21(36-24(20)39)16-6-4-8-19(11-16)26(30,31)32/h3-8,10-12,14,22,34H,2,9,13H2,1H3,(H,35,36,39)
InChIKeySLOYSOJAJOBQLE-UHFFFAOYSA-N
MW548.49 g/mol
LogP6.06
Rot. Bonds6

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

9-propyl-2-[3-(trifluoromethyl)phenyl]-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7,8-dihydro-1H-purin-6-one (PubChem CID 136657206) has the molecular formula C26H22F6N6O and a molecular weight of 548.49 g/mol. Its IUPAC name is 9-propyl-2-[3-(trifluoromethyl)phenyl]-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7,8-dihydro-1H-purin-6-one.

Molecular Properties

Compound Name9-propyl-2-[3-(trifluoromethyl)phenyl]-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7,8-dihydro-1H-purin-6-one
PubChem CID136657206
Molecular FormulaC26H22F6N6O
Molecular Weight548.49 g/mol
Exact Mass548.18
IUPAC Name9-propyl-2-[3-(trifluoromethyl)phenyl]-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7,8-dihydro-1H-purin-6-one
SMILESCCCN1c2nc(-c3cccc(C(F)(F)F)c3)[nH]c(=O)c2NC1c1cnn(Cc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C26H22F6N6O/c1-2-9-38-22(17-12-33-37(14-17)13-15-5-3-7-18(10-15)25(27,28)29)34-20-23(38)35-21(36-24(20)39)16-6-4-8-19(11-16)26(30,31)32/h3-8,10-12,14,22,34H,2,9,13H2,1H3,(H,35,36,39)
InChIKeySLOYSOJAJOBQLE-UHFFFAOYSA-N
XLogP6.06
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.49
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-propyl-2-[3-(trifluoromethyl)phenyl]-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7,8-dihydro-1H-purin-6-one?
The IUPAC name of 9-propyl-2-[3-(trifluoromethyl)phenyl]-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7,8-dihydro-1H-purin-6-one (CID 136657206) is 9-propyl-2-[3-(trifluoromethyl)phenyl]-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7,8-dihydro-1H-purin-6-one.
What is the SMILES notation for 9-propyl-2-[3-(trifluoromethyl)phenyl]-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7,8-dihydro-1H-purin-6-one?
The canonical SMILES for 9-propyl-2-[3-(trifluoromethyl)phenyl]-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7,8-dihydro-1H-purin-6-one is CCCN1c2nc(-c3cccc(C(F)(F)F)c3)[nH]c(=O)c2NC1c1cnn(Cc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 9-propyl-2-[3-(trifluoromethyl)phenyl]-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7,8-dihydro-1H-purin-6-one?
The InChIKey is SLOYSOJAJOBQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F6N6O/c1-2-9-38-22(17-12-33-37(14-17)13-15-5-3-7-18(10-15)25(27,28)29)34-20-23(38)35-21(36-24(20)39)16-6-4-8-19(11-16)26(30,31)32/h3-8,10-12,14,22,34H,2,9,13H2,1H3,(H,35,36,39).
What are the key properties of 9-propyl-2-[3-(trifluoromethyl)phenyl]-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7,8-dihydro-1H-purin-6-one?
9-propyl-2-[3-(trifluoromethyl)phenyl]-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7,8-dihydro-1H-purin-6-one has a molecular weight of 548.49 g/mol, XLogP of 6.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-propyl-2-[3-(trifluoromethyl)phenyl]-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7,8-dihydro-1H-purin-6-one is sourced from PubChem (CID 136657206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).