1-propan-2-yl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole

C18H25BN2O2 — CID 170907218

IUPAC1-propan-2-yl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole
SMILESCC(C)n1cc(-c2cccc(B3OC(C)(C)C(C)(C)O3)c2)cn1
InChIInChI=1S/C18H25BN2O2/c1-13(2)21-12-15(11-20-21)14-8-7-9-16(10-14)19-22-17(3,4)18(5,6)23-19/h7-13H,1-6H3
InChIKeyRHCQNWAERGDIFC-UHFFFAOYSA-N
MW312.22 g/mol
LogP3.43
Rot. Bonds3

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

1-propan-2-yl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole (PubChem CID 170907218) has the molecular formula C18H25BN2O2 and a molecular weight of 312.22 g/mol. Its IUPAC name is 1-propan-2-yl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole.

Molecular Properties

Compound Name1-propan-2-yl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole
PubChem CID170907218
Molecular FormulaC18H25BN2O2
Molecular Weight312.22 g/mol
Exact Mass312.20
IUPAC Name1-propan-2-yl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole
SMILESCC(C)n1cc(-c2cccc(B3OC(C)(C)C(C)(C)O3)c2)cn1
InChIInChI=1S/C18H25BN2O2/c1-13(2)21-12-15(11-20-21)14-8-7-9-16(10-14)19-22-17(3,4)18(5,6)23-19/h7-13H,1-6H3
InChIKeyRHCQNWAERGDIFC-UHFFFAOYSA-N
XLogP3.43
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.22
LogP ≤ 53.43
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-propan-2-yl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole?
The IUPAC name of 1-propan-2-yl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole (CID 170907218) is 1-propan-2-yl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole.
What is the SMILES notation for 1-propan-2-yl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole?
The canonical SMILES for 1-propan-2-yl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole is CC(C)n1cc(-c2cccc(B3OC(C)(C)C(C)(C)O3)c2)cn1.
What is the InChIKey of 1-propan-2-yl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole?
The InChIKey is RHCQNWAERGDIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BN2O2/c1-13(2)21-12-15(11-20-21)14-8-7-9-16(10-14)19-22-17(3,4)18(5,6)23-19/h7-13H,1-6H3.
What are the key properties of 1-propan-2-yl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole?
1-propan-2-yl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole has a molecular weight of 312.22 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole is sourced from PubChem (CID 170907218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).