2,6-difluoro-3-(3-methyl-5-pentoxypyrazolo[4,3-d]pyrimidin-1-yl)-5-(trifluoromethyl)phenol

C18H17F5N4O2 — CID 163233953

IUPAC2,6-difluoro-3-(3-methyl-5-pentoxypyrazolo[4,3-d]pyrimidin-1-yl)-5-(trifluoromethyl)phenol
SMILESCCCCCOc1ncc2c(n1)c(C)nn2-c1cc(C(F)(F)F)c(F)c(O)c1F
InChIInChI=1S/C18H17F5N4O2/c1-3-4-5-6-29-17-24-8-12-15(25-17)9(2)26-27(12)11-7-10(18(21,22)23)13(19)16(28)14(11)20/h7-8,28H,3-6H2,1-2H3
InChIKeyWDFLRWPMVOQGCU-UHFFFAOYSA-N
MW416.35 g/mol
LogP4.70
Rot. Bonds6

About 2,6-difluoro-3-(3-methyl-5-pentoxypyrazolo[4,3-d]pyrimidin-1-yl)-5-(trifluoromethyl)phenol

2,6-difluoro-3-(3-methyl-5-pentoxypyrazolo[4,3-d]pyrimidin-1-yl)-5-(trifluoromethyl)phenol (PubChem CID 163233953) has the molecular formula C18H17F5N4O2 and a molecular weight of 416.35 g/mol. Its IUPAC name is 2,6-difluoro-3-(3-methyl-5-pentoxypyrazolo[4,3-d]pyrimidin-1-yl)-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2,6-difluoro-3-(3-methyl-5-pentoxypyrazolo[4,3-d]pyrimidin-1-yl)-5-(trifluoromethyl)phenol
PubChem CID163233953
Molecular FormulaC18H17F5N4O2
Molecular Weight416.35 g/mol
Exact Mass416.13
IUPAC Name2,6-difluoro-3-(3-methyl-5-pentoxypyrazolo[4,3-d]pyrimidin-1-yl)-5-(trifluoromethyl)phenol
SMILESCCCCCOc1ncc2c(n1)c(C)nn2-c1cc(C(F)(F)F)c(F)c(O)c1F
InChIInChI=1S/C18H17F5N4O2/c1-3-4-5-6-29-17-24-8-12-15(25-17)9(2)26-27(12)11-7-10(18(21,22)23)13(19)16(28)14(11)20/h7-8,28H,3-6H2,1-2H3
InChIKeyWDFLRWPMVOQGCU-UHFFFAOYSA-N
XLogP4.70
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.35
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-3-(3-methyl-5-pentoxypyrazolo[4,3-d]pyrimidin-1-yl)-5-(trifluoromethyl)phenol?
The IUPAC name of 2,6-difluoro-3-(3-methyl-5-pentoxypyrazolo[4,3-d]pyrimidin-1-yl)-5-(trifluoromethyl)phenol (CID 163233953) is 2,6-difluoro-3-(3-methyl-5-pentoxypyrazolo[4,3-d]pyrimidin-1-yl)-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2,6-difluoro-3-(3-methyl-5-pentoxypyrazolo[4,3-d]pyrimidin-1-yl)-5-(trifluoromethyl)phenol?
The canonical SMILES for 2,6-difluoro-3-(3-methyl-5-pentoxypyrazolo[4,3-d]pyrimidin-1-yl)-5-(trifluoromethyl)phenol is CCCCCOc1ncc2c(n1)c(C)nn2-c1cc(C(F)(F)F)c(F)c(O)c1F.
What is the InChIKey of 2,6-difluoro-3-(3-methyl-5-pentoxypyrazolo[4,3-d]pyrimidin-1-yl)-5-(trifluoromethyl)phenol?
The InChIKey is WDFLRWPMVOQGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F5N4O2/c1-3-4-5-6-29-17-24-8-12-15(25-17)9(2)26-27(12)11-7-10(18(21,22)23)13(19)16(28)14(11)20/h7-8,28H,3-6H2,1-2H3.
What are the key properties of 2,6-difluoro-3-(3-methyl-5-pentoxypyrazolo[4,3-d]pyrimidin-1-yl)-5-(trifluoromethyl)phenol?
2,6-difluoro-3-(3-methyl-5-pentoxypyrazolo[4,3-d]pyrimidin-1-yl)-5-(trifluoromethyl)phenol has a molecular weight of 416.35 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-3-(3-methyl-5-pentoxypyrazolo[4,3-d]pyrimidin-1-yl)-5-(trifluoromethyl)phenol is sourced from PubChem (CID 163233953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).