N,N-dimethyl-2-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]acetamide

C19H26BN3O3 — CID 166495195

IUPACN,N-dimethyl-2-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]acetamide
SMILESCN(C)C(=O)C(c1ccccc1)n1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C19H26BN3O3/c1-18(2)19(3,4)26-20(25-18)15-12-21-23(13-15)16(17(24)22(5)6)14-10-8-7-9-11-14/h7-13,16H,1-6H3
InChIKeyIZEASAKEBCIUHC-UHFFFAOYSA-N
MW355.25 g/mol
LogP1.86
Rot. Bonds4

About N,N-dimethyl-2-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]acetamide

N,N-dimethyl-2-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]acetamide (PubChem CID 166495195) has the molecular formula C19H26BN3O3 and a molecular weight of 355.25 g/mol. Its IUPAC name is N,N-dimethyl-2-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]acetamide
PubChem CID166495195
Molecular FormulaC19H26BN3O3
Molecular Weight355.25 g/mol
Exact Mass355.21
IUPAC NameN,N-dimethyl-2-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]acetamide
SMILESCN(C)C(=O)C(c1ccccc1)n1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C19H26BN3O3/c1-18(2)19(3,4)26-20(25-18)15-12-21-23(13-15)16(17(24)22(5)6)14-10-8-7-9-11-14/h7-13,16H,1-6H3
InChIKeyIZEASAKEBCIUHC-UHFFFAOYSA-N
XLogP1.86
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.25
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 N,N-dimethyl-2-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]acetamide?
The IUPAC name of N,N-dimethyl-2-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]acetamide (CID 166495195) is N,N-dimethyl-2-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]acetamide.
What is the SMILES notation for N,N-dimethyl-2-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]acetamide?
The canonical SMILES for N,N-dimethyl-2-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]acetamide is CN(C)C(=O)C(c1ccccc1)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.
What is the InChIKey of N,N-dimethyl-2-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]acetamide?
The InChIKey is IZEASAKEBCIUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BN3O3/c1-18(2)19(3,4)26-20(25-18)15-12-21-23(13-15)16(17(24)22(5)6)14-10-8-7-9-11-14/h7-13,16H,1-6H3.
What are the key properties of N,N-dimethyl-2-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]acetamide?
N,N-dimethyl-2-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]acetamide has a molecular weight of 355.25 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 166495195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).