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

C19H32BN3O4 — CID 90874318

IUPACbutyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(n2cc(B3OC(C)(C)C(C)(C)O3)cn2)CC1
InChIInChI=1S/C19H32BN3O4/c1-6-7-12-25-17(24)22-10-8-16(9-11-22)23-14-15(13-21-23)20-26-18(2,3)19(4,5)27-20/h13-14,16H,6-12H2,1-5H3
InChIKeyIPWLRFFWPMMGQZ-UHFFFAOYSA-N
MW377.29 g/mol
LogP2.76
Rot. Bonds5

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

butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 90874318) has the molecular formula C19H32BN3O4 and a molecular weight of 377.29 g/mol. Its IUPAC name is butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID90874318
Molecular FormulaC19H32BN3O4
Molecular Weight377.29 g/mol
Exact Mass377.25
IUPAC Namebutyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(n2cc(B3OC(C)(C)C(C)(C)O3)cn2)CC1
InChIInChI=1S/C19H32BN3O4/c1-6-7-12-25-17(24)22-10-8-16(9-11-22)23-14-15(13-21-23)20-26-18(2,3)19(4,5)27-20/h13-14,16H,6-12H2,1-5H3
InChIKeyIPWLRFFWPMMGQZ-UHFFFAOYSA-N
XLogP2.76
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.29
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate (CID 90874318) is butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate is CCCCOC(=O)N1CCC(n2cc(B3OC(C)(C)C(C)(C)O3)cn2)CC1.
What is the InChIKey of butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is IPWLRFFWPMMGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32BN3O4/c1-6-7-12-25-17(24)22-10-8-16(9-11-22)23-14-15(13-21-23)20-26-18(2,3)19(4,5)27-20/h13-14,16H,6-12H2,1-5H3.
What are the key properties of butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate?
butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 377.29 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 90874318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).