[5-(2-fluorobenzoyl)-2-(phenoxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]boronic acid

C20H19BFN3O4 — CID 67968145

IUPAC[5-(2-fluorobenzoyl)-2-(phenoxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]boronic acid
SMILESO=C(c1ccccc1F)N1CCn2nc(COc3ccccc3)c(B(O)O)c2C1
InChIInChI=1S/C20H19BFN3O4/c22-16-9-5-4-8-15(16)20(26)24-10-11-25-18(12-24)19(21(27)28)17(23-25)13-29-14-6-2-1-3-7-14/h1-9,27-28H,10-13H2
InChIKeyXZNJLRVISKTWCB-UHFFFAOYSA-N
MW395.20 g/mol
LogP0.94
Rot. Bonds5

About [5-(2-fluorobenzoyl)-2-(phenoxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]boronic acid

[5-(2-fluorobenzoyl)-2-(phenoxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]boronic acid (PubChem CID 67968145) has the molecular formula C20H19BFN3O4 and a molecular weight of 395.20 g/mol. Its IUPAC name is [5-(2-fluorobenzoyl)-2-(phenoxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]boronic acid.

Molecular Properties

Compound Name[5-(2-fluorobenzoyl)-2-(phenoxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]boronic acid
PubChem CID67968145
Molecular FormulaC20H19BFN3O4
Molecular Weight395.20 g/mol
Exact Mass395.15
IUPAC Name[5-(2-fluorobenzoyl)-2-(phenoxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]boronic acid
SMILESO=C(c1ccccc1F)N1CCn2nc(COc3ccccc3)c(B(O)O)c2C1
InChIInChI=1S/C20H19BFN3O4/c22-16-9-5-4-8-15(16)20(26)24-10-11-25-18(12-24)19(21(27)28)17(23-25)13-29-14-6-2-1-3-7-14/h1-9,27-28H,10-13H2
InChIKeyXZNJLRVISKTWCB-UHFFFAOYSA-N
XLogP0.94
TPSA87.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.20
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-fluorophenyl)-[2-(phenoxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]methanone
CID 57387630
[3-(cyclopropylmethoxymethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-(2-fluorophenyl)methanone
CID 97413535
6-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]-2-(2-phenoxyethyl)pyridazin-3-one
CID 33466549
5-(2-fluorobenzoyl)-N-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide
CID 134787719
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-phenoxyethoxy)ethanone
CID 78898605
[4-(2-fluorobenzoyl)piperazin-1-yl]-phenylmethanone
CID 776715
[3-[(4-chlorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(2-fluorophenyl)methanone
CID 50832791
(2-fluorophenyl)-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]methanone
CID 110646109
1-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-methyl-2-phenoxypropan-1-one
CID 110346352
3-fluoro-2-(phenoxymethyl)benzoic acid
CID 67133785
[2-(phenoxymethyl)phenyl]-pyrrolidin-1-ylmethanone
CID 78774462
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(2-fluorophenyl)methanone;oxalic acid
CID 2878210

Frequently Asked Questions

What is the IUPAC name of [5-(2-fluorobenzoyl)-2-(phenoxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]boronic acid?
The IUPAC name of [5-(2-fluorobenzoyl)-2-(phenoxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]boronic acid (CID 67968145) is [5-(2-fluorobenzoyl)-2-(phenoxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]boronic acid.
What is the SMILES notation for [5-(2-fluorobenzoyl)-2-(phenoxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]boronic acid?
The canonical SMILES for [5-(2-fluorobenzoyl)-2-(phenoxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]boronic acid is O=C(c1ccccc1F)N1CCn2nc(COc3ccccc3)c(B(O)O)c2C1.
What is the InChIKey of [5-(2-fluorobenzoyl)-2-(phenoxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]boronic acid?
The InChIKey is XZNJLRVISKTWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BFN3O4/c22-16-9-5-4-8-15(16)20(26)24-10-11-25-18(12-24)19(21(27)28)17(23-25)13-29-14-6-2-1-3-7-14/h1-9,27-28H,10-13H2.
What are the key properties of [5-(2-fluorobenzoyl)-2-(phenoxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]boronic acid?
[5-(2-fluorobenzoyl)-2-(phenoxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]boronic acid has a molecular weight of 395.20 g/mol, XLogP of 0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-fluorobenzoyl)-2-(phenoxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]boronic acid is sourced from PubChem (CID 67968145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).