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

C18H23BN2O3 — CID 175468667

IUPAC5-(2-ethenylphenoxy)-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESC=Cc1ccccc1Oc1c(B2OC(C)(C)C(C)(C)O2)cnn1C
InChIInChI=1S/C18H23BN2O3/c1-7-13-10-8-9-11-15(13)22-16-14(12-20-21(16)6)19-23-17(2,3)18(4,5)24-19/h7-12H,1H2,2-6H3
InChIKeyFKVYJGGDSBXESV-UHFFFAOYSA-N
MW326.21 g/mol
LogP3.15
Rot. Bonds4

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

5-(2-ethenylphenoxy)-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 175468667) has the molecular formula C18H23BN2O3 and a molecular weight of 326.21 g/mol. Its IUPAC name is 5-(2-ethenylphenoxy)-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name5-(2-ethenylphenoxy)-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID175468667
Molecular FormulaC18H23BN2O3
Molecular Weight326.21 g/mol
Exact Mass326.18
IUPAC Name5-(2-ethenylphenoxy)-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESC=Cc1ccccc1Oc1c(B2OC(C)(C)C(C)(C)O2)cnn1C
InChIInChI=1S/C18H23BN2O3/c1-7-13-10-8-9-11-15(13)22-16-14(12-20-21(16)6)19-23-17(2,3)18(4,5)24-19/h7-12H,1H2,2-6H3
InChIKeyFKVYJGGDSBXESV-UHFFFAOYSA-N
XLogP3.15
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.21
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-5-carboxylic acid
CID 75486722
1-ethenoxy-2-ethenylbenzene;propane
CID 166126256
2-[3,4-bis(ethenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 153341613
2-[2-ethenyl-6-(3-phenylmethoxypropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 89054038
[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidenehydrazine
CID 68525635
6-methoxy-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 142421221
2-ethenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 145214559
prop-1-ene;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane
CID 160688261
1-ethyl-5-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 79661557
(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
2-phenoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 11244224
benzene;1-ethenyl-2-(2-ethenylphenoxy)benzene;phosphoric acid
CID 174842663

Frequently Asked Questions

What is the IUPAC name of 5-(2-ethenylphenoxy)-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 5-(2-ethenylphenoxy)-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 175468667) is 5-(2-ethenylphenoxy)-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 5-(2-ethenylphenoxy)-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 5-(2-ethenylphenoxy)-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is C=Cc1ccccc1Oc1c(B2OC(C)(C)C(C)(C)O2)cnn1C.
What is the InChIKey of 5-(2-ethenylphenoxy)-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is FKVYJGGDSBXESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BN2O3/c1-7-13-10-8-9-11-15(13)22-16-14(12-20-21(16)6)19-23-17(2,3)18(4,5)24-19/h7-12H,1H2,2-6H3.
What are the key properties of 5-(2-ethenylphenoxy)-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
5-(2-ethenylphenoxy)-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 326.21 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethenylphenoxy)-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 175468667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).