[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]boronic acid

C15H20BN5O4 — CID 58044307

IUPAC[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]boronic acid
SMILESCn1cc(B(O)O)cc(Nc2cc3n(n2)CCN(C2COC2)C3)c1=O
InChIInChI=1S/C15H20BN5O4/c1-19-6-10(16(23)24)4-13(15(19)22)17-14-5-11-7-20(12-8-25-9-12)2-3-21(11)18-14/h4-6,12,23-24H,2-3,7-9H2,1H3,(H,17,18)
InChIKeyWMIDSCIZSLGAAE-UHFFFAOYSA-N
MW345.17 g/mol
LogP-1.78
Rot. Bonds4

About [1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]boronic acid

[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]boronic acid (PubChem CID 58044307) has the molecular formula C15H20BN5O4 and a molecular weight of 345.17 g/mol. Its IUPAC name is [1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]boronic acid.

Molecular Properties

Compound Name[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]boronic acid
PubChem CID58044307
Molecular FormulaC15H20BN5O4
Molecular Weight345.17 g/mol
Exact Mass345.16
IUPAC Name[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]boronic acid
SMILESCn1cc(B(O)O)cc(Nc2cc3n(n2)CCN(C2COC2)C3)c1=O
InChIInChI=1S/C15H20BN5O4/c1-19-6-10(16(23)24)4-13(15(19)22)17-14-5-11-7-20(12-8-25-9-12)2-3-21(11)18-14/h4-6,12,23-24H,2-3,7-9H2,1H3,(H,17,18)
InChIKeyWMIDSCIZSLGAAE-UHFFFAOYSA-N
XLogP-1.78
TPSA104.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.17
LogP ≤ 5-1.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]boronic acid?
The IUPAC name of [1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]boronic acid (CID 58044307) is [1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]boronic acid.
What is the SMILES notation for [1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]boronic acid?
The canonical SMILES for [1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]boronic acid is Cn1cc(B(O)O)cc(Nc2cc3n(n2)CCN(C2COC2)C3)c1=O.
What is the InChIKey of [1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]boronic acid?
The InChIKey is WMIDSCIZSLGAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BN5O4/c1-19-6-10(16(23)24)4-13(15(19)22)17-14-5-11-7-20(12-8-25-9-12)2-3-21(11)18-14/h4-6,12,23-24H,2-3,7-9H2,1H3,(H,17,18).
What are the key properties of [1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]boronic acid?
[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]boronic acid has a molecular weight of 345.17 g/mol, XLogP of -1.78, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]boronic acid is sourced from PubChem (CID 58044307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).