1-propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C12H21BN2O2 — CID 2760487

IUPAC1-propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCCCn1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C12H21BN2O2/c1-6-7-15-9-10(8-14-15)13-16-11(2,3)12(4,5)17-13/h8-9H,6-7H2,1-5H3
InChIKeyBKLGYJWLZWMIDO-UHFFFAOYSA-N
MW236.12 g/mol
LogP1.59
Rot. Bonds3

About 1-propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

1-propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 2760487) has the molecular formula C12H21BN2O2 and a molecular weight of 236.12 g/mol. Its IUPAC name is 1-propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name1-propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID2760487
Molecular FormulaC12H21BN2O2
Molecular Weight236.12 g/mol
Exact Mass236.17
IUPAC Name1-propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCCCn1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C12H21BN2O2/c1-6-7-15-9-10(8-14-15)13-16-11(2,3)12(4,5)17-13/h8-9H,6-7H2,1-5H3
InChIKeyBKLGYJWLZWMIDO-UHFFFAOYSA-N
XLogP1.59
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.12
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 1-propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 2760487) is 1-propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 1-propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 1-propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is CCCn1cc(B2OC(C)(C)C(C)(C)O2)cn1.
What is the InChIKey of 1-propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is BKLGYJWLZWMIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BN2O2/c1-6-7-15-9-10(8-14-15)13-16-11(2,3)12(4,5)17-13/h8-9H,6-7H2,1-5H3.
What are the key properties of 1-propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
1-propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 236.12 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 2760487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).