(Z)-2-[2-ethenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(1-methylpyrazol-4-yl)but-2-enenitrile

C22H26BN3O2 — CID 145409251

IUPAC(Z)-2-[2-ethenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(1-methylpyrazol-4-yl)but-2-enenitrile
SMILESC=Cc1c(B2OC(C)(C)C(C)(C)O2)cccc1/C(C#N)=C(\C)c1cnn(C)c1
InChIInChI=1S/C22H26BN3O2/c1-8-17-18(19(12-24)15(2)16-13-25-26(7)14-16)10-9-11-20(17)23-27-21(3,4)22(5,6)28-23/h8-11,13-14H,1H2,2-7H3/b19-15+
InChIKeyXXZZOIGBPVQYLG-XDJHFCHBSA-N
MW375.28 g/mol
LogP3.82
Rot. Bonds4

About (Z)-2-[2-ethenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(1-methylpyrazol-4-yl)but-2-enenitrile

(Z)-2-[2-ethenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(1-methylpyrazol-4-yl)but-2-enenitrile (PubChem CID 145409251) has the molecular formula C22H26BN3O2 and a molecular weight of 375.28 g/mol. Its IUPAC name is (Z)-2-[2-ethenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(1-methylpyrazol-4-yl)but-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[2-ethenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(1-methylpyrazol-4-yl)but-2-enenitrile
PubChem CID145409251
Molecular FormulaC22H26BN3O2
Molecular Weight375.28 g/mol
Exact Mass375.21
IUPAC Name(Z)-2-[2-ethenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(1-methylpyrazol-4-yl)but-2-enenitrile
SMILESC=Cc1c(B2OC(C)(C)C(C)(C)O2)cccc1/C(C#N)=C(\C)c1cnn(C)c1
InChIInChI=1S/C22H26BN3O2/c1-8-17-18(19(12-24)15(2)16-13-25-26(7)14-16)10-9-11-20(17)23-27-21(3,4)22(5,6)28-23/h8-11,13-14H,1H2,2-7H3/b19-15+
InChIKeyXXZZOIGBPVQYLG-XDJHFCHBSA-N
XLogP3.82
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.28
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[2-ethenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(1-methylpyrazol-4-yl)but-2-enenitrile?
The IUPAC name of (Z)-2-[2-ethenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(1-methylpyrazol-4-yl)but-2-enenitrile (CID 145409251) is (Z)-2-[2-ethenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(1-methylpyrazol-4-yl)but-2-enenitrile.
What is the SMILES notation for (Z)-2-[2-ethenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(1-methylpyrazol-4-yl)but-2-enenitrile?
The canonical SMILES for (Z)-2-[2-ethenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(1-methylpyrazol-4-yl)but-2-enenitrile is C=Cc1c(B2OC(C)(C)C(C)(C)O2)cccc1/C(C#N)=C(\C)c1cnn(C)c1.
What is the InChIKey of (Z)-2-[2-ethenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(1-methylpyrazol-4-yl)but-2-enenitrile?
The InChIKey is XXZZOIGBPVQYLG-XDJHFCHBSA-N. The full InChI is InChI=1S/C22H26BN3O2/c1-8-17-18(19(12-24)15(2)16-13-25-26(7)14-16)10-9-11-20(17)23-27-21(3,4)22(5,6)28-23/h8-11,13-14H,1H2,2-7H3/b19-15+.
What are the key properties of (Z)-2-[2-ethenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(1-methylpyrazol-4-yl)but-2-enenitrile?
(Z)-2-[2-ethenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(1-methylpyrazol-4-yl)but-2-enenitrile has a molecular weight of 375.28 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[2-ethenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(1-methylpyrazol-4-yl)but-2-enenitrile is sourced from PubChem (CID 145409251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).