tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclohexane-1-carboxylate;bis(4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine)

C48H81B3N8O8 — CID 158230796

IUPACtert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclohexane-1-carboxylate;bis(4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine)
SMILESCC(C)(C)OC(=O)C1CCC(n2cc(B3OC(C)(C)C(C)(C)O3)cn2)CC1.CC1(C)OB(c2cnn(C3CCNCC3)c2)OC1(C)C.CC1(C)OB(c2cnn(C3CCNCC3)c2)OC1(C)C
InChIInChI=1S/C20H33BN2O4.2C14H24BN3O2/c1-18(2,3)25-17(24)14-8-10-16(11-9-14)23-13-15(12-22-23)21-26-19(4,5)20(6,7)27-21;2*1-13(2)14(3,4)20-15(19-13)11-9-17-18(10-11)12-5-7-16-8-6-12/h12-14,16H,8-11H2,1-7H3;2*9-10,12,16H,5-8H2,1-4H3
InChIKeyGEIZENOENHQFBR-UHFFFAOYSA-N
MW930.66 g/mol
LogP5.47
Rot. Bonds7

About tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclohexane-1-carboxylate;bis(4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine)

tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclohexane-1-carboxylate;bis(4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine) (PubChem CID 158230796) has the molecular formula C48H81B3N8O8 and a molecular weight of 930.66 g/mol. Its IUPAC name is tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclohexane-1-carboxylate;bis(4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine).

Molecular Properties

Compound Nametert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclohexane-1-carboxylate;bis(4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine)
PubChem CID158230796
Molecular FormulaC48H81B3N8O8
Molecular Weight930.66 g/mol
Exact Mass930.65
IUPAC Nametert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclohexane-1-carboxylate;bis(4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine)
SMILESCC(C)(C)OC(=O)C1CCC(n2cc(B3OC(C)(C)C(C)(C)O3)cn2)CC1.CC1(C)OB(c2cnn(C3CCNCC3)c2)OC1(C)C.CC1(C)OB(c2cnn(C3CCNCC3)c2)OC1(C)C
InChIInChI=1S/C20H33BN2O4.2C14H24BN3O2/c1-18(2,3)25-17(24)14-8-10-16(11-9-14)23-13-15(12-22-23)21-26-19(4,5)20(6,7)27-21;2*1-13(2)14(3,4)20-15(19-13)11-9-17-18(10-11)12-5-7-16-8-6-12/h12-14,16H,8-11H2,1-7H3;2*9-10,12,16H,5-8H2,1-4H3
InChIKeyGEIZENOENHQFBR-UHFFFAOYSA-N
XLogP5.47
TPSA159.20 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500930.66
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclohexane-1-carboxylate;bis(4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine) with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclohexane-1-carboxylate;bis(4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine)?
The IUPAC name of tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclohexane-1-carboxylate;bis(4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine) (CID 158230796) is tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclohexane-1-carboxylate;bis(4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine).
What is the SMILES notation for tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclohexane-1-carboxylate;bis(4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine)?
The canonical SMILES for tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclohexane-1-carboxylate;bis(4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine) is CC(C)(C)OC(=O)C1CCC(n2cc(B3OC(C)(C)C(C)(C)O3)cn2)CC1.CC1(C)OB(c2cnn(C3CCNCC3)c2)OC1(C)C.CC1(C)OB(c2cnn(C3CCNCC3)c2)OC1(C)C.
What is the InChIKey of tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclohexane-1-carboxylate;bis(4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine)?
The InChIKey is GEIZENOENHQFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33BN2O4.2C14H24BN3O2/c1-18(2,3)25-17(24)14-8-10-16(11-9-14)23-13-15(12-22-23)21-26-19(4,5)20(6,7)27-21;2*1-13(2)14(3,4)20-15(19-13)11-9-17-18(10-11)12-5-7-16-8-6-12/h12-14,16H,8-11H2,1-7H3;2*9-10,12,16H,5-8H2,1-4H3.
What are the key properties of tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclohexane-1-carboxylate;bis(4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine)?
tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclohexane-1-carboxylate;bis(4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine) has a molecular weight of 930.66 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclohexane-1-carboxylate;bis(4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine) is sourced from PubChem (CID 158230796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).