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

C22H23F3N6O — CID 46913272

IUPAC1,2-dipropyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purin-6-one
SMILESCCCc1nc2nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)[nH]c2c(=O)n1CCC
InChIInChI=1S/C22H23F3N6O/c1-3-6-17-27-20-18(21(32)31(17)9-4-2)28-19(29-20)15-11-26-30(13-15)12-14-7-5-8-16(10-14)22(23,24)25/h5,7-8,10-11,13H,3-4,6,9,12H2,1-2H3,(H,28,29)
InChIKeyOUBLTNPVQOCYKO-UHFFFAOYSA-N
MW444.46 g/mol
LogP4.41
Rot. Bonds7

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

1,2-dipropyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purin-6-one (PubChem CID 46913272) has the molecular formula C22H23F3N6O and a molecular weight of 444.46 g/mol. Its IUPAC name is 1,2-dipropyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purin-6-one.

Molecular Properties

Compound Name1,2-dipropyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purin-6-one
PubChem CID46913272
Molecular FormulaC22H23F3N6O
Molecular Weight444.46 g/mol
Exact Mass444.19
IUPAC Name1,2-dipropyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purin-6-one
SMILESCCCc1nc2nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)[nH]c2c(=O)n1CCC
InChIInChI=1S/C22H23F3N6O/c1-3-6-17-27-20-18(21(32)31(17)9-4-2)28-19(29-20)15-11-26-30(13-15)12-14-7-5-8-16(10-14)22(23,24)25/h5,7-8,10-11,13H,3-4,6,9,12H2,1-2H3,(H,28,29)
InChIKeyOUBLTNPVQOCYKO-UHFFFAOYSA-N
XLogP4.41
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,2-dipropyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purin-6-one?
The IUPAC name of 1,2-dipropyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purin-6-one (CID 46913272) is 1,2-dipropyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purin-6-one.
What is the SMILES notation for 1,2-dipropyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purin-6-one?
The canonical SMILES for 1,2-dipropyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purin-6-one is CCCc1nc2nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)[nH]c2c(=O)n1CCC.
What is the InChIKey of 1,2-dipropyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purin-6-one?
The InChIKey is OUBLTNPVQOCYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6O/c1-3-6-17-27-20-18(21(32)31(17)9-4-2)28-19(29-20)15-11-26-30(13-15)12-14-7-5-8-16(10-14)22(23,24)25/h5,7-8,10-11,13H,3-4,6,9,12H2,1-2H3,(H,28,29).
What are the key properties of 1,2-dipropyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purin-6-one?
1,2-dipropyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purin-6-one has a molecular weight of 444.46 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dipropyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purin-6-one is sourced from PubChem (CID 46913272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).