1-[(E)-3-phenylprop-2-enyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C18H23BN2O2 — CID 122240505

IUPAC1-[(E)-3-phenylprop-2-enyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCC1(C)OB(c2cnn(C/C=C/c3ccccc3)c2)OC1(C)C
InChIInChI=1S/C18H23BN2O2/c1-17(2)18(3,4)23-19(22-17)16-13-20-21(14-16)12-8-11-15-9-6-5-7-10-15/h5-11,13-14H,12H2,1-4H3/b11-8+
InChIKeyLDXDQMRTKDORRP-DHZHZOJOSA-N
MW310.21 g/mol
LogP2.90
Rot. Bonds4

About 1-[(E)-3-phenylprop-2-enyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

1-[(E)-3-phenylprop-2-enyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 122240505) has the molecular formula C18H23BN2O2 and a molecular weight of 310.21 g/mol. Its IUPAC name is 1-[(E)-3-phenylprop-2-enyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name1-[(E)-3-phenylprop-2-enyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID122240505
Molecular FormulaC18H23BN2O2
Molecular Weight310.21 g/mol
Exact Mass310.19
IUPAC Name1-[(E)-3-phenylprop-2-enyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCC1(C)OB(c2cnn(C/C=C/c3ccccc3)c2)OC1(C)C
InChIInChI=1S/C18H23BN2O2/c1-17(2)18(3,4)23-19(22-17)16-13-20-21(14-16)12-8-11-15-9-6-5-7-10-15/h5-11,13-14H,12H2,1-4H3/b11-8+
InChIKeyLDXDQMRTKDORRP-DHZHZOJOSA-N
XLogP2.90
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.21
LogP ≤ 52.90
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-[(E)-3-phenylprop-2-enyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 1-[(E)-3-phenylprop-2-enyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 122240505) is 1-[(E)-3-phenylprop-2-enyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 1-[(E)-3-phenylprop-2-enyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 1-[(E)-3-phenylprop-2-enyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is CC1(C)OB(c2cnn(C/C=C/c3ccccc3)c2)OC1(C)C.
What is the InChIKey of 1-[(E)-3-phenylprop-2-enyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is LDXDQMRTKDORRP-DHZHZOJOSA-N. The full InChI is InChI=1S/C18H23BN2O2/c1-17(2)18(3,4)23-19(22-17)16-13-20-21(14-16)12-8-11-15-9-6-5-7-10-15/h5-11,13-14H,12H2,1-4H3/b11-8+.
What are the key properties of 1-[(E)-3-phenylprop-2-enyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
1-[(E)-3-phenylprop-2-enyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 310.21 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-phenylprop-2-enyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 122240505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).