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

C23H25F3N6O3 — CID 11656109

IUPAC8-[1-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(Cc4ccc(OC)c(C(F)(F)F)c4)c3)nc2n(CCC)c1=O
InChIInChI=1S/C23H25F3N6O3/c1-4-8-31-20-18(21(33)32(9-5-2)22(31)34)28-19(29-20)15-11-27-30(13-15)12-14-6-7-17(35-3)16(10-14)23(24,25)26/h6-7,10-11,13H,4-5,8-9,12H2,1-3H3,(H,28,29)
InChIKeyZGDLBSUUWLUFGB-UHFFFAOYSA-N
MW490.49 g/mol
LogP3.65
Rot. Bonds8

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

8-[1-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione (PubChem CID 11656109) has the molecular formula C23H25F3N6O3 and a molecular weight of 490.49 g/mol. Its IUPAC name is 8-[1-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[1-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
PubChem CID11656109
Molecular FormulaC23H25F3N6O3
Molecular Weight490.49 g/mol
Exact Mass490.19
IUPAC Name8-[1-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cnn(Cc4ccc(OC)c(C(F)(F)F)c4)c3)nc2n(CCC)c1=O
InChIInChI=1S/C23H25F3N6O3/c1-4-8-31-20-18(21(33)32(9-5-2)22(31)34)28-19(29-20)15-11-27-30(13-15)12-14-6-7-17(35-3)16(10-14)23(24,25)26/h6-7,10-11,13H,4-5,8-9,12H2,1-3H3,(H,28,29)
InChIKeyZGDLBSUUWLUFGB-UHFFFAOYSA-N
XLogP3.65
TPSA99.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.49
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[1-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The IUPAC name of 8-[1-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione (CID 11656109) is 8-[1-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[1-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[1-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(-c3cnn(Cc4ccc(OC)c(C(F)(F)F)c4)c3)nc2n(CCC)c1=O.
What is the InChIKey of 8-[1-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The InChIKey is ZGDLBSUUWLUFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N6O3/c1-4-8-31-20-18(21(33)32(9-5-2)22(31)34)28-19(29-20)15-11-27-30(13-15)12-14-6-7-17(35-3)16(10-14)23(24,25)26/h6-7,10-11,13H,4-5,8-9,12H2,1-3H3,(H,28,29).
What are the key properties of 8-[1-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione?
8-[1-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione has a molecular weight of 490.49 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione is sourced from PubChem (CID 11656109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).