1-(4-fluoro-2-methylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C16H20BFN2O2 — CID 66521162

IUPAC1-(4-fluoro-2-methylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCc1cc(F)ccc1-n1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C16H20BFN2O2/c1-11-8-13(18)6-7-14(11)20-10-12(9-19-20)17-21-15(2,3)16(4,5)22-17/h6-10H,1-5H3
InChIKeyIJICACCGONVWAP-UHFFFAOYSA-N
MW302.16 g/mol
LogP2.62
Rot. Bonds2

About 1-(4-fluoro-2-methylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

1-(4-fluoro-2-methylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 66521162) has the molecular formula C16H20BFN2O2 and a molecular weight of 302.16 g/mol. Its IUPAC name is 1-(4-fluoro-2-methylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name1-(4-fluoro-2-methylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID66521162
Molecular FormulaC16H20BFN2O2
Molecular Weight302.16 g/mol
Exact Mass302.16
IUPAC Name1-(4-fluoro-2-methylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCc1cc(F)ccc1-n1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C16H20BFN2O2/c1-11-8-13(18)6-7-14(11)20-10-12(9-19-20)17-21-15(2,3)16(4,5)22-17/h6-10H,1-5H3
InChIKeyIJICACCGONVWAP-UHFFFAOYSA-N
XLogP2.62
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.16
LogP ≤ 52.62
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-(4-fluoro-2-methylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 1-(4-fluoro-2-methylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 66521162) is 1-(4-fluoro-2-methylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 1-(4-fluoro-2-methylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 1-(4-fluoro-2-methylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is Cc1cc(F)ccc1-n1cc(B2OC(C)(C)C(C)(C)O2)cn1.
What is the InChIKey of 1-(4-fluoro-2-methylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is IJICACCGONVWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BFN2O2/c1-11-8-13(18)6-7-14(11)20-10-12(9-19-20)17-21-15(2,3)16(4,5)22-17/h6-10H,1-5H3.
What are the key properties of 1-(4-fluoro-2-methylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
1-(4-fluoro-2-methylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 302.16 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-methylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 66521162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).