4-(4-chlorophenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

C32H44B2ClN3O4 — CID 158046536

IUPAC4-(4-chlorophenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
SMILESCC1(C)OB(c2ccc(C3(c4ccc(Cl)cc4)CCNCC3)cc2)OC1(C)C.CC1(C)OB(c2cn[nH]c2)OC1(C)C
InChIInChI=1S/C23H29BClNO2.C9H15BN2O2/c1-21(2)22(3,4)28-24(27-21)19-9-5-17(6-10-19)23(13-15-26-16-14-23)18-7-11-20(25)12-8-18;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7/h5-12,26H,13-16H2,1-4H3;5-6H,1-4H3,(H,11,12)
InChIKeyFIZCVVDWIKMLFZ-UHFFFAOYSA-N
MW591.80 g/mol
LogP5.02
Rot. Bonds4

About 4-(4-chlorophenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

4-(4-chlorophenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (PubChem CID 158046536) has the molecular formula C32H44B2ClN3O4 and a molecular weight of 591.80 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.

Molecular Properties

Compound Name4-(4-chlorophenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
PubChem CID158046536
Molecular FormulaC32H44B2ClN3O4
Molecular Weight591.80 g/mol
Exact Mass591.32
IUPAC Name4-(4-chlorophenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
SMILESCC1(C)OB(c2ccc(C3(c4ccc(Cl)cc4)CCNCC3)cc2)OC1(C)C.CC1(C)OB(c2cn[nH]c2)OC1(C)C
InChIInChI=1S/C23H29BClNO2.C9H15BN2O2/c1-21(2)22(3,4)28-24(27-21)19-9-5-17(6-10-19)23(13-15-26-16-14-23)18-7-11-20(25)12-8-18;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7/h5-12,26H,13-16H2,1-4H3;5-6H,1-4H3,(H,11,12)
InChIKeyFIZCVVDWIKMLFZ-UHFFFAOYSA-N
XLogP5.02
TPSA77.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.80
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-(4-chlorophenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole with MolForge

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Related Compounds

ethane;piperidine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 171847392
4-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 123557434
2-[4-[4,4-diphenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 89459060
2-[4-[1,4-diphenyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 89459058
2-cyclohexylethanol;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 162725536
4-(4-chlorophenyl)-4-[4-(3H-pyrazol-4-yl)phenyl]piperidine
CID 125180162
4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1H-pyrazole
CID 53406836
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;hydrochloride
CID 86717372
2-[4-[(4-chlorophenyl)methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 134686812
4-(4-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine
CID 59446722
4-[4-[4-(4-chlorophenyl)piperidin-4-yl]phenyl]-1H-pyrazole-5-carbonitrile
CID 11152690
N,N-diphenyl-4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexyl]aniline
CID 154586874

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The IUPAC name of 4-(4-chlorophenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (CID 158046536) is 4-(4-chlorophenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.
What is the SMILES notation for 4-(4-chlorophenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The canonical SMILES for 4-(4-chlorophenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is CC1(C)OB(c2ccc(C3(c4ccc(Cl)cc4)CCNCC3)cc2)OC1(C)C.CC1(C)OB(c2cn[nH]c2)OC1(C)C.
What is the InChIKey of 4-(4-chlorophenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The InChIKey is FIZCVVDWIKMLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BClNO2.C9H15BN2O2/c1-21(2)22(3,4)28-24(27-21)19-9-5-17(6-10-19)23(13-15-26-16-14-23)18-7-11-20(25)12-8-18;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7/h5-12,26H,13-16H2,1-4H3;5-6H,1-4H3,(H,11,12).
What are the key properties of 4-(4-chlorophenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
4-(4-chlorophenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole has a molecular weight of 591.80 g/mol, XLogP of 5.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is sourced from PubChem (CID 158046536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).