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

C11H18BN3O4 — CID 163323414

IUPAC[5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]boronic acid
SMILESCC(C)(C)OC(=O)N1CCn2ncc(B(O)O)c2C1
InChIInChI=1S/C11H18BN3O4/c1-11(2,3)19-10(16)14-4-5-15-9(7-14)8(6-13-15)12(17)18/h6,17-18H,4-5,7H2,1-3H3
InChIKeyXVVIOJCASLHFEH-UHFFFAOYSA-N
MW267.09 g/mol
LogP-0.69
Rot. Bonds1

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

[5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]boronic acid (PubChem CID 163323414) has the molecular formula C11H18BN3O4 and a molecular weight of 267.09 g/mol. Its IUPAC name is [5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]boronic acid.

Molecular Properties

Compound Name[5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]boronic acid
PubChem CID163323414
Molecular FormulaC11H18BN3O4
Molecular Weight267.09 g/mol
Exact Mass267.14
IUPAC Name[5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]boronic acid
SMILESCC(C)(C)OC(=O)N1CCn2ncc(B(O)O)c2C1
InChIInChI=1S/C11H18BN3O4/c1-11(2,3)19-10(16)14-4-5-15-9(7-14)8(6-13-15)12(17)18/h6,17-18H,4-5,7H2,1-3H3
InChIKeyXVVIOJCASLHFEH-UHFFFAOYSA-N
XLogP-0.69
TPSA87.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.09
LogP ≤ 5-0.69
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

tert-butyl 3-ethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 169193876
tert-butyl 3-cyclopentyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 121484167
tert-butyl 3-(2-aminopyrimidin-5-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 154867794
tert-butyl 3-carbamoyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 170622419
tert-butyl 3-(5,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 152614592
tert-butyl 3-(1-methyltriazol-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 167830699
tert-butyl 3-(3-methyl-5-oxomorpholin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 122420021
tert-butyl 3-(aminomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 165367461
tert-butyl 6,7-dihydro-4H-triazolo[1,5-a]pyrazine-5-carboxylate
CID 56972866
tert-butyl 3-[[1-(4-methoxycarbonylphenyl)cyclopropyl]-(methylamino)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 172704581
tert-butyl 3-(aminomethyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-5-carboxylate
CID 83854645
tert-butyl 3-[[2-(1-cyanocyclobutyl)acetyl]oxymethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 166262642

Frequently Asked Questions

What is the IUPAC name of [5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]boronic acid?
The IUPAC name of [5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]boronic acid (CID 163323414) is [5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]boronic acid.
What is the SMILES notation for [5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]boronic acid?
The canonical SMILES for [5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]boronic acid is CC(C)(C)OC(=O)N1CCn2ncc(B(O)O)c2C1.
What is the InChIKey of [5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]boronic acid?
The InChIKey is XVVIOJCASLHFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BN3O4/c1-11(2,3)19-10(16)14-4-5-15-9(7-14)8(6-13-15)12(17)18/h6,17-18H,4-5,7H2,1-3H3.
What are the key properties of [5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]boronic acid?
[5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]boronic acid has a molecular weight of 267.09 g/mol, XLogP of -0.69, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]boronic acid is sourced from PubChem (CID 163323414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).