6-(5-bromo-2-pyridinyl)-7-(2,2-difluoro-3-methoxypropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline

C19H19BrF2N4O — CID 134477448

IUPAC6-(5-bromo-2-pyridinyl)-7-(2,2-difluoro-3-methoxypropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline
SMILESCOCC(F)(F)CN1CCc2c(ccc3[nH]ncc23)C1c1ccc(Br)cn1
InChIInChI=1S/C19H19BrF2N4O/c1-27-11-19(21,22)10-26-7-6-13-14(3-5-16-15(13)9-24-25-16)18(26)17-4-2-12(20)8-23-17/h2-5,8-9,18H,6-7,10-11H2,1H3,(H,24,25)
InChIKeyOFIZGZVPNYTLOJ-UHFFFAOYSA-N
MW437.29 g/mol
LogP3.95
Rot. Bonds5

About 6-(5-bromo-2-pyridinyl)-7-(2,2-difluoro-3-methoxypropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline

6-(5-bromo-2-pyridinyl)-7-(2,2-difluoro-3-methoxypropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline (PubChem CID 134477448) has the molecular formula C19H19BrF2N4O and a molecular weight of 437.29 g/mol. Its IUPAC name is 6-(5-bromo-2-pyridinyl)-7-(2,2-difluoro-3-methoxypropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline.

Molecular Properties

Compound Name6-(5-bromo-2-pyridinyl)-7-(2,2-difluoro-3-methoxypropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline
PubChem CID134477448
Molecular FormulaC19H19BrF2N4O
Molecular Weight437.29 g/mol
Exact Mass436.07
IUPAC Name6-(5-bromo-2-pyridinyl)-7-(2,2-difluoro-3-methoxypropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline
SMILESCOCC(F)(F)CN1CCc2c(ccc3[nH]ncc23)C1c1ccc(Br)cn1
InChIInChI=1S/C19H19BrF2N4O/c1-27-11-19(21,22)10-26-7-6-13-14(3-5-16-15(13)9-24-25-16)18(26)17-4-2-12(20)8-23-17/h2-5,8-9,18H,6-7,10-11H2,1H3,(H,24,25)
InChIKeyOFIZGZVPNYTLOJ-UHFFFAOYSA-N
XLogP3.95
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.29
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(5-bromo-2-pyridinyl)-7-(2,2-difluoro-3-methoxypropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline?
The IUPAC name of 6-(5-bromo-2-pyridinyl)-7-(2,2-difluoro-3-methoxypropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline (CID 134477448) is 6-(5-bromo-2-pyridinyl)-7-(2,2-difluoro-3-methoxypropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline.
What is the SMILES notation for 6-(5-bromo-2-pyridinyl)-7-(2,2-difluoro-3-methoxypropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline?
The canonical SMILES for 6-(5-bromo-2-pyridinyl)-7-(2,2-difluoro-3-methoxypropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline is COCC(F)(F)CN1CCc2c(ccc3[nH]ncc23)C1c1ccc(Br)cn1.
What is the InChIKey of 6-(5-bromo-2-pyridinyl)-7-(2,2-difluoro-3-methoxypropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline?
The InChIKey is OFIZGZVPNYTLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrF2N4O/c1-27-11-19(21,22)10-26-7-6-13-14(3-5-16-15(13)9-24-25-16)18(26)17-4-2-12(20)8-23-17/h2-5,8-9,18H,6-7,10-11H2,1H3,(H,24,25).
What are the key properties of 6-(5-bromo-2-pyridinyl)-7-(2,2-difluoro-3-methoxypropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline?
6-(5-bromo-2-pyridinyl)-7-(2,2-difluoro-3-methoxypropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline has a molecular weight of 437.29 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-bromo-2-pyridinyl)-7-(2,2-difluoro-3-methoxypropyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline is sourced from PubChem (CID 134477448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).