4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-methylpyrazole

C16H20BFN2O2 — CID 131745633

IUPAC4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-methylpyrazole
SMILESCn1cc(-c2ccc(B3OC(C)(C)C(C)(C)O3)c(F)c2)cn1
InChIInChI=1S/C16H20BFN2O2/c1-15(2)16(3,4)22-17(21-15)13-7-6-11(8-14(13)18)12-9-19-20(5)10-12/h6-10H,1-5H3
InChIKeyNLWZZWKFPVNWQJ-UHFFFAOYSA-N
MW302.16 g/mol
LogP2.53
Rot. Bonds2

About 4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-methylpyrazole

4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-methylpyrazole (PubChem CID 131745633) has the molecular formula C16H20BFN2O2 and a molecular weight of 302.16 g/mol. Its IUPAC name is 4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-methylpyrazole.

Molecular Properties

Compound Name4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-methylpyrazole
PubChem CID131745633
Molecular FormulaC16H20BFN2O2
Molecular Weight302.16 g/mol
Exact Mass302.16
IUPAC Name4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-methylpyrazole
SMILESCn1cc(-c2ccc(B3OC(C)(C)C(C)(C)O3)c(F)c2)cn1
InChIInChI=1S/C16H20BFN2O2/c1-15(2)16(3,4)22-17(21-15)13-7-6-11(8-14(13)18)12-9-19-20(5)10-12/h6-10H,1-5H3
InChIKeyNLWZZWKFPVNWQJ-UHFFFAOYSA-N
XLogP2.53
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 ≤ 52.53
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 4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-methylpyrazole?
The IUPAC name of 4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-methylpyrazole (CID 131745633) is 4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-methylpyrazole.
What is the SMILES notation for 4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-methylpyrazole?
The canonical SMILES for 4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-methylpyrazole is Cn1cc(-c2ccc(B3OC(C)(C)C(C)(C)O3)c(F)c2)cn1.
What is the InChIKey of 4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-methylpyrazole?
The InChIKey is NLWZZWKFPVNWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BFN2O2/c1-15(2)16(3,4)22-17(21-15)13-7-6-11(8-14(13)18)12-9-19-20(5)10-12/h6-10H,1-5H3.
What are the key properties of 4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-methylpyrazole?
4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-methylpyrazole has a molecular weight of 302.16 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-methylpyrazole is sourced from PubChem (CID 131745633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).