1-(2-phenylmethoxyethyl)-4-[1,3,3,3-tetrafluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]pyrazole

C21H25BF4N2O3 — CID 171113787

IUPAC1-(2-phenylmethoxyethyl)-4-[1,3,3,3-tetrafluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]pyrazole
SMILESCC1(C)OB(C(F)=C(c2cnn(CCOCc3ccccc3)c2)C(F)(F)F)OC1(C)C
InChIInChI=1S/C21H25BF4N2O3/c1-19(2)20(3,4)31-22(30-19)18(23)17(21(24,25)26)16-12-27-28(13-16)10-11-29-14-15-8-6-5-7-9-15/h5-9,12-13H,10-11,14H2,1-4H3
InChIKeySZOPDOPLTDIXCF-UHFFFAOYSA-N
MW440.25 g/mol
LogP4.97
Rot. Bonds7

About 1-(2-phenylmethoxyethyl)-4-[1,3,3,3-tetrafluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]pyrazole

1-(2-phenylmethoxyethyl)-4-[1,3,3,3-tetrafluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]pyrazole (PubChem CID 171113787) has the molecular formula C21H25BF4N2O3 and a molecular weight of 440.25 g/mol. Its IUPAC name is 1-(2-phenylmethoxyethyl)-4-[1,3,3,3-tetrafluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]pyrazole.

Molecular Properties

Compound Name1-(2-phenylmethoxyethyl)-4-[1,3,3,3-tetrafluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]pyrazole
PubChem CID171113787
Molecular FormulaC21H25BF4N2O3
Molecular Weight440.25 g/mol
Exact Mass440.19
IUPAC Name1-(2-phenylmethoxyethyl)-4-[1,3,3,3-tetrafluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]pyrazole
SMILESCC1(C)OB(C(F)=C(c2cnn(CCOCc3ccccc3)c2)C(F)(F)F)OC1(C)C
InChIInChI=1S/C21H25BF4N2O3/c1-19(2)20(3,4)31-22(30-19)18(23)17(21(24,25)26)16-12-27-28(13-16)10-11-29-14-15-8-6-5-7-9-15/h5-9,12-13H,10-11,14H2,1-4H3
InChIKeySZOPDOPLTDIXCF-UHFFFAOYSA-N
XLogP4.97
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.25
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-(2-phenylmethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 163256208
1-(cyclobutylmethyl)-4-[1,3,3,3-tetrafluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]pyrazole
CID 171113769
4,4,5,5-tetramethyl-2-(1,3,3,3-tetrafluoro-2-phenylprop-1-enyl)-1,3,2-dioxaborolane
CID 171112040
1-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]ethanone
CID 122240899
4-[1-fluoro-4-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-2-yl]-1-methylpyrazole
CID 171113229
2-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]pyrazol-1-yl]acetonitrile
CID 171113739
2-(2-benzyl-1-fluoro-3-phenylprop-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111964
2-(2-phenylmethoxyethyl)pyrazole-3-carboxylic acid
CID 137425411
trans-tert-butyl (1S,3S)-2-methyl-3-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]cyclopropane-1-carboxylate
CID 135342751
N-methoxy-N-methyl-4-oxo-1-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]pyridazine-3-carboxamide
CID 87364188
phenyl 1-(2-methoxyethyl)pyrazole-4-carboxylate
CID 58592595
2-[1-[2-[(4-tert-butylphenyl)methoxy]ethyl]pyrazol-4-yl]quinoline
CID 3654255

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylmethoxyethyl)-4-[1,3,3,3-tetrafluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]pyrazole?
The IUPAC name of 1-(2-phenylmethoxyethyl)-4-[1,3,3,3-tetrafluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]pyrazole (CID 171113787) is 1-(2-phenylmethoxyethyl)-4-[1,3,3,3-tetrafluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]pyrazole.
What is the SMILES notation for 1-(2-phenylmethoxyethyl)-4-[1,3,3,3-tetrafluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]pyrazole?
The canonical SMILES for 1-(2-phenylmethoxyethyl)-4-[1,3,3,3-tetrafluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]pyrazole is CC1(C)OB(C(F)=C(c2cnn(CCOCc3ccccc3)c2)C(F)(F)F)OC1(C)C.
What is the InChIKey of 1-(2-phenylmethoxyethyl)-4-[1,3,3,3-tetrafluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]pyrazole?
The InChIKey is SZOPDOPLTDIXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BF4N2O3/c1-19(2)20(3,4)31-22(30-19)18(23)17(21(24,25)26)16-12-27-28(13-16)10-11-29-14-15-8-6-5-7-9-15/h5-9,12-13H,10-11,14H2,1-4H3.
What are the key properties of 1-(2-phenylmethoxyethyl)-4-[1,3,3,3-tetrafluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]pyrazole?
1-(2-phenylmethoxyethyl)-4-[1,3,3,3-tetrafluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]pyrazole has a molecular weight of 440.25 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylmethoxyethyl)-4-[1,3,3,3-tetrafluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]pyrazole is sourced from PubChem (CID 171113787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).