8-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione

C23H22F6N6O2 — CID 11642231

IUPAC8-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3)nc2n(CCC)c1=O
InChIInChI=1S/C23H22F6N6O2/c1-3-5-34-19-17(20(36)35(6-4-2)21(34)37)31-18(32-19)14-10-30-33(12-14)11-13-7-15(22(24,25)26)9-16(8-13)23(27,28)29/h7-10,12H,3-6,11H2,1-2H3,(H,31,32)
InChIKeyLJVTYOCVRPAOHR-UHFFFAOYSA-N
MW528.46 g/mol
LogP4.66
Rot. Bonds7

About 8-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione

8-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione (PubChem CID 11642231) has the molecular formula C23H22F6N6O2 and a molecular weight of 528.46 g/mol. Its IUPAC name is 8-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
PubChem CID11642231
Molecular FormulaC23H22F6N6O2
Molecular Weight528.46 g/mol
Exact Mass528.17
IUPAC Name8-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3)nc2n(CCC)c1=O
InChIInChI=1S/C23H22F6N6O2/c1-3-5-34-19-17(20(36)35(6-4-2)21(34)37)31-18(32-19)14-10-30-33(12-14)11-13-7-15(22(24,25)26)9-16(8-13)23(27,28)29/h7-10,12H,3-6,11H2,1-2H3,(H,31,32)
InChIKeyLJVTYOCVRPAOHR-UHFFFAOYSA-N
XLogP4.66
TPSA90.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.46
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The IUPAC name of 8-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione (CID 11642231) is 8-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3)nc2n(CCC)c1=O.
What is the InChIKey of 8-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The InChIKey is LJVTYOCVRPAOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F6N6O2/c1-3-5-34-19-17(20(36)35(6-4-2)21(34)37)31-18(32-19)14-10-30-33(12-14)11-13-7-15(22(24,25)26)9-16(8-13)23(27,28)29/h7-10,12H,3-6,11H2,1-2H3,(H,31,32).
What are the key properties of 8-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
8-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione has a molecular weight of 528.46 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione is sourced from PubChem (CID 11642231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).