2-methylpropan-2-ol;1H-pyrazol-5-yloxyboronic acid

C7H15BN2O4 — CID 67708582

IUPAC2-methylpropan-2-ol;1H-pyrazol-5-yloxyboronic acid
SMILESCC(C)(C)O.OB(O)Oc1ccn[nH]1
InChIInChI=1S/C4H10O.C3H5BN2O3/c1-4(2,3)5;7-4(8)9-3-1-2-5-6-3/h5H,1-3H3;1-2,7-8H,(H,5,6)
InChIKeyOQSPBNYBGMQBDN-UHFFFAOYSA-N
MW202.02 g/mol
LogP-0.46
Rot. Bonds2

About 2-methylpropan-2-ol;1H-pyrazol-5-yloxyboronic acid

2-methylpropan-2-ol;1H-pyrazol-5-yloxyboronic acid (PubChem CID 67708582) has the molecular formula C7H15BN2O4 and a molecular weight of 202.02 g/mol. Its IUPAC name is 2-methylpropan-2-ol;1H-pyrazol-5-yloxyboronic acid.

Molecular Properties

Compound Name2-methylpropan-2-ol;1H-pyrazol-5-yloxyboronic acid
PubChem CID67708582
Molecular FormulaC7H15BN2O4
Molecular Weight202.02 g/mol
Exact Mass202.11
IUPAC Name2-methylpropan-2-ol;1H-pyrazol-5-yloxyboronic acid
SMILESCC(C)(C)O.OB(O)Oc1ccn[nH]1
InChIInChI=1S/C4H10O.C3H5BN2O3/c1-4(2,3)5;7-4(8)9-3-1-2-5-6-3/h5H,1-3H3;1-2,7-8H,(H,5,6)
InChIKeyOQSPBNYBGMQBDN-UHFFFAOYSA-N
XLogP-0.46
TPSA98.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.02
LogP ≤ 5-0.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 2-methylpropan-2-ol;1H-pyrazol-5-yloxyboronic acid?
The IUPAC name of 2-methylpropan-2-ol;1H-pyrazol-5-yloxyboronic acid (CID 67708582) is 2-methylpropan-2-ol;1H-pyrazol-5-yloxyboronic acid.
What is the SMILES notation for 2-methylpropan-2-ol;1H-pyrazol-5-yloxyboronic acid?
The canonical SMILES for 2-methylpropan-2-ol;1H-pyrazol-5-yloxyboronic acid is CC(C)(C)O.OB(O)Oc1ccn[nH]1.
What is the InChIKey of 2-methylpropan-2-ol;1H-pyrazol-5-yloxyboronic acid?
The InChIKey is OQSPBNYBGMQBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O.C3H5BN2O3/c1-4(2,3)5;7-4(8)9-3-1-2-5-6-3/h5H,1-3H3;1-2,7-8H,(H,5,6).
What are the key properties of 2-methylpropan-2-ol;1H-pyrazol-5-yloxyboronic acid?
2-methylpropan-2-ol;1H-pyrazol-5-yloxyboronic acid has a molecular weight of 202.02 g/mol, XLogP of -0.46, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropan-2-ol;1H-pyrazol-5-yloxyboronic acid is sourced from PubChem (CID 67708582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).