4-(1,3,2-dioxaborolan-2-yl)-1H-pyrazole

C5H7BN2O2 — CID 139599802

IUPAC4-(1,3,2-dioxaborolan-2-yl)-1H-pyrazole
SMILESc1n[nH]cc1B1OCCO1
InChIInChI=1S/C5H7BN2O2/c1-2-10-6(9-1)5-3-7-8-4-5/h3-4H,1-2H2,(H,7,8)
InChIKeyBMQOPKIAPDKYOJ-UHFFFAOYSA-N
MW137.94 g/mol
LogP-0.85
Rot. Bonds1

About 4-(1,3,2-dioxaborolan-2-yl)-1H-pyrazole

4-(1,3,2-dioxaborolan-2-yl)-1H-pyrazole (PubChem CID 139599802) has the molecular formula C5H7BN2O2 and a molecular weight of 137.94 g/mol. Its IUPAC name is 4-(1,3,2-dioxaborolan-2-yl)-1H-pyrazole.

Molecular Properties

Compound Name4-(1,3,2-dioxaborolan-2-yl)-1H-pyrazole
PubChem CID139599802
Molecular FormulaC5H7BN2O2
Molecular Weight137.94 g/mol
Exact Mass138.06
IUPAC Name4-(1,3,2-dioxaborolan-2-yl)-1H-pyrazole
SMILESc1n[nH]cc1B1OCCO1
InChIInChI=1S/C5H7BN2O2/c1-2-10-6(9-1)5-3-7-8-4-5/h3-4H,1-2H2,(H,7,8)
InChIKeyBMQOPKIAPDKYOJ-UHFFFAOYSA-N
XLogP-0.85
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.94
LogP ≤ 5-0.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-(1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The IUPAC name of 4-(1,3,2-dioxaborolan-2-yl)-1H-pyrazole (CID 139599802) is 4-(1,3,2-dioxaborolan-2-yl)-1H-pyrazole.
What is the SMILES notation for 4-(1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The canonical SMILES for 4-(1,3,2-dioxaborolan-2-yl)-1H-pyrazole is c1n[nH]cc1B1OCCO1.
What is the InChIKey of 4-(1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The InChIKey is BMQOPKIAPDKYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7BN2O2/c1-2-10-6(9-1)5-3-7-8-4-5/h3-4H,1-2H2,(H,7,8).
What are the key properties of 4-(1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
4-(1,3,2-dioxaborolan-2-yl)-1H-pyrazole has a molecular weight of 137.94 g/mol, XLogP of -0.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3,2-dioxaborolan-2-yl)-1H-pyrazole is sourced from PubChem (CID 139599802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).