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

C16H20BClN2O2 — CID 70978525

IUPAC4-[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-methylpyrazole
SMILESCn1cc(-c2ccc(Cl)c(B3OC(C)(C)C(C)(C)O3)c2)cn1
InChIInChI=1S/C16H20BClN2O2/c1-15(2)16(3,4)22-17(21-15)13-8-11(6-7-14(13)18)12-9-19-20(5)10-12/h6-10H,1-5H3
InChIKeyRUNFBGVZTQWRDW-UHFFFAOYSA-N
MW318.61 g/mol
LogP3.04
Rot. Bonds2

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

4-[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-methylpyrazole (PubChem CID 70978525) has the molecular formula C16H20BClN2O2 and a molecular weight of 318.61 g/mol. Its IUPAC name is 4-[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-methylpyrazole.

Molecular Properties

Compound Name4-[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-methylpyrazole
PubChem CID70978525
Molecular FormulaC16H20BClN2O2
Molecular Weight318.61 g/mol
Exact Mass318.13
IUPAC Name4-[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-methylpyrazole
SMILESCn1cc(-c2ccc(Cl)c(B3OC(C)(C)C(C)(C)O3)c2)cn1
InChIInChI=1S/C16H20BClN2O2/c1-15(2)16(3,4)22-17(21-15)13-8-11(6-7-14(13)18)12-9-19-20(5)10-12/h6-10H,1-5H3
InChIKeyRUNFBGVZTQWRDW-UHFFFAOYSA-N
XLogP3.04
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.61
LogP ≤ 53.04
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-[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-methylpyrazole?
The IUPAC name of 4-[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-methylpyrazole (CID 70978525) is 4-[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-methylpyrazole.
What is the SMILES notation for 4-[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-methylpyrazole?
The canonical SMILES for 4-[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-methylpyrazole is Cn1cc(-c2ccc(Cl)c(B3OC(C)(C)C(C)(C)O3)c2)cn1.
What is the InChIKey of 4-[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-methylpyrazole?
The InChIKey is RUNFBGVZTQWRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BClN2O2/c1-15(2)16(3,4)22-17(21-15)13-8-11(6-7-14(13)18)12-9-19-20(5)10-12/h6-10H,1-5H3.
What are the key properties of 4-[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-methylpyrazole?
4-[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-methylpyrazole has a molecular weight of 318.61 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-methylpyrazole is sourced from PubChem (CID 70978525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).