3-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-1-one

C18H23BN2O3 — CID 58374692

IUPAC3-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-1-one
SMILESCC1(C)OB(c2cnn(C(=O)CCc3ccccc3)c2)OC1(C)C
InChIInChI=1S/C18H23BN2O3/c1-17(2)18(3,4)24-19(23-17)15-12-20-21(13-15)16(22)11-10-14-8-6-5-7-9-14/h5-9,12-13H,10-11H2,1-4H3
InChIKeyLUWOCCBPDZUTSE-UHFFFAOYSA-N
MW326.20 g/mol
LogP2.46
Rot. Bonds4

About 3-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-1-one

3-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-1-one (PubChem CID 58374692) has the molecular formula C18H23BN2O3 and a molecular weight of 326.20 g/mol. Its IUPAC name is 3-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-1-one.

Molecular Properties

Compound Name3-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-1-one
PubChem CID58374692
Molecular FormulaC18H23BN2O3
Molecular Weight326.20 g/mol
Exact Mass326.18
IUPAC Name3-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-1-one
SMILESCC1(C)OB(c2cnn(C(=O)CCc3ccccc3)c2)OC1(C)C
InChIInChI=1S/C18H23BN2O3/c1-17(2)18(3,4)24-19(23-17)15-12-20-21(13-15)16(22)11-10-14-8-6-5-7-9-14/h5-9,12-13H,10-11H2,1-4H3
InChIKeyLUWOCCBPDZUTSE-UHFFFAOYSA-N
XLogP2.46
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.20
LogP ≤ 52.46
H-Bond Donors ≤ 50
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 3-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-1-one?
The IUPAC name of 3-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-1-one (CID 58374692) is 3-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-1-one.
What is the SMILES notation for 3-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-1-one?
The canonical SMILES for 3-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-1-one is CC1(C)OB(c2cnn(C(=O)CCc3ccccc3)c2)OC1(C)C.
What is the InChIKey of 3-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-1-one?
The InChIKey is LUWOCCBPDZUTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BN2O3/c1-17(2)18(3,4)24-19(23-17)15-12-20-21(13-15)16(22)11-10-14-8-6-5-7-9-14/h5-9,12-13H,10-11H2,1-4H3.
What are the key properties of 3-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-1-one?
3-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-1-one has a molecular weight of 326.20 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-1-one is sourced from PubChem (CID 58374692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).