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

C16H20BFN2O2 — CID 67073806

IUPAC3-(4-fluorophenyl)-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCn1cc(B2OC(C)(C)C(C)(C)O2)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C16H20BFN2O2/c1-15(2)16(3,4)22-17(21-15)13-10-20(5)19-14(13)11-6-8-12(18)9-7-11/h6-10H,1-5H3
InChIKeyPNSUWULMJBJLLX-UHFFFAOYSA-N
MW302.16 g/mol
LogP2.53
Rot. Bonds2

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

3-(4-fluorophenyl)-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 67073806) has the molecular formula C16H20BFN2O2 and a molecular weight of 302.16 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID67073806
Molecular FormulaC16H20BFN2O2
Molecular Weight302.16 g/mol
Exact Mass302.16
IUPAC Name3-(4-fluorophenyl)-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCn1cc(B2OC(C)(C)C(C)(C)O2)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C16H20BFN2O2/c1-15(2)16(3,4)22-17(21-15)13-10-20(5)19-14(13)11-6-8-12(18)9-7-11/h6-10H,1-5H3
InChIKeyPNSUWULMJBJLLX-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 3-(4-fluorophenyl)-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 3-(4-fluorophenyl)-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 67073806) is 3-(4-fluorophenyl)-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 3-(4-fluorophenyl)-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 3-(4-fluorophenyl)-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is Cn1cc(B2OC(C)(C)C(C)(C)O2)c(-c2ccc(F)cc2)n1.
What is the InChIKey of 3-(4-fluorophenyl)-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is PNSUWULMJBJLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BFN2O2/c1-15(2)16(3,4)22-17(21-15)13-10-20(5)19-14(13)11-6-8-12(18)9-7-11/h6-10H,1-5H3.
What are the key properties of 3-(4-fluorophenyl)-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
3-(4-fluorophenyl)-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 302.16 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 67073806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).