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

C12H19BN2O2 — CID 58354634

IUPAC1-prop-2-enyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESC=CCn1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C12H19BN2O2/c1-6-7-15-9-10(8-14-15)13-16-11(2,3)12(4,5)17-13/h6,8-9H,1,7H2,2-5H3
InChIKeyRHFBKZWRCYFZMG-UHFFFAOYSA-N
MW234.11 g/mol
LogP1.37
Rot. Bonds3

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

1-prop-2-enyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 58354634) has the molecular formula C12H19BN2O2 and a molecular weight of 234.11 g/mol. Its IUPAC name is 1-prop-2-enyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name1-prop-2-enyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID58354634
Molecular FormulaC12H19BN2O2
Molecular Weight234.11 g/mol
Exact Mass234.15
IUPAC Name1-prop-2-enyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESC=CCn1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C12H19BN2O2/c1-6-7-15-9-10(8-14-15)13-16-11(2,3)12(4,5)17-13/h6,8-9H,1,7H2,2-5H3
InChIKeyRHFBKZWRCYFZMG-UHFFFAOYSA-N
XLogP1.37
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.11
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 1-prop-2-enyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 58354634) is 1-prop-2-enyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 1-prop-2-enyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 1-prop-2-enyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is C=CCn1cc(B2OC(C)(C)C(C)(C)O2)cn1.
What is the InChIKey of 1-prop-2-enyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is RHFBKZWRCYFZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BN2O2/c1-6-7-15-9-10(8-14-15)13-16-11(2,3)12(4,5)17-13/h6,8-9H,1,7H2,2-5H3.
What are the key properties of 1-prop-2-enyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
1-prop-2-enyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 234.11 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 58354634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).