3-(6-fluoro-1H-benzimidazol-2-yl)-1-[2-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one

C18H20FN5O2 — CID 90647651

IUPAC3-(6-fluoro-1H-benzimidazol-2-yl)-1-[2-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one
SMILESCC(O)c1cc2n(n1)CCN(C(=O)CCc1nc3ccc(F)cc3[nH]1)C2
InChIInChI=1S/C18H20FN5O2/c1-11(25)15-9-13-10-23(6-7-24(13)22-15)18(26)5-4-17-20-14-3-2-12(19)8-16(14)21-17/h2-3,8-9,11,25H,4-7,10H2,1H3,(H,20,21)
InChIKeyVFULBBMOZYBZDW-UHFFFAOYSA-N
MW357.39 g/mol
LogP1.93
Rot. Bonds4

About 3-(6-fluoro-1H-benzimidazol-2-yl)-1-[2-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one

3-(6-fluoro-1H-benzimidazol-2-yl)-1-[2-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one (PubChem CID 90647651) has the molecular formula C18H20FN5O2 and a molecular weight of 357.39 g/mol. Its IUPAC name is 3-(6-fluoro-1H-benzimidazol-2-yl)-1-[2-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one.

Molecular Properties

Compound Name3-(6-fluoro-1H-benzimidazol-2-yl)-1-[2-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one
PubChem CID90647651
Molecular FormulaC18H20FN5O2
Molecular Weight357.39 g/mol
Exact Mass357.16
IUPAC Name3-(6-fluoro-1H-benzimidazol-2-yl)-1-[2-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one
SMILESCC(O)c1cc2n(n1)CCN(C(=O)CCc1nc3ccc(F)cc3[nH]1)C2
InChIInChI=1S/C18H20FN5O2/c1-11(25)15-9-13-10-23(6-7-24(13)22-15)18(26)5-4-17-20-14-3-2-12(19)8-16(14)21-17/h2-3,8-9,11,25H,4-7,10H2,1H3,(H,20,21)
InChIKeyVFULBBMOZYBZDW-UHFFFAOYSA-N
XLogP1.93
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(6-fluoro-1H-benzimidazol-2-yl)-1-[2-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one?
The IUPAC name of 3-(6-fluoro-1H-benzimidazol-2-yl)-1-[2-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one (CID 90647651) is 3-(6-fluoro-1H-benzimidazol-2-yl)-1-[2-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one.
What is the SMILES notation for 3-(6-fluoro-1H-benzimidazol-2-yl)-1-[2-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one?
The canonical SMILES for 3-(6-fluoro-1H-benzimidazol-2-yl)-1-[2-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one is CC(O)c1cc2n(n1)CCN(C(=O)CCc1nc3ccc(F)cc3[nH]1)C2.
What is the InChIKey of 3-(6-fluoro-1H-benzimidazol-2-yl)-1-[2-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one?
The InChIKey is VFULBBMOZYBZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O2/c1-11(25)15-9-13-10-23(6-7-24(13)22-15)18(26)5-4-17-20-14-3-2-12(19)8-16(14)21-17/h2-3,8-9,11,25H,4-7,10H2,1H3,(H,20,21).
What are the key properties of 3-(6-fluoro-1H-benzimidazol-2-yl)-1-[2-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one?
3-(6-fluoro-1H-benzimidazol-2-yl)-1-[2-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one has a molecular weight of 357.39 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-fluoro-1H-benzimidazol-2-yl)-1-[2-(1-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one is sourced from PubChem (CID 90647651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).