methyl 3-(1-ethylpyrazol-4-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate

C15H25BN2O4 — CID 170816587

IUPACmethyl 3-(1-ethylpyrazol-4-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
SMILESCCn1cc(C(CC(=O)OC)B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C15H25BN2O4/c1-7-18-10-11(9-17-18)12(8-13(19)20-6)16-21-14(2,3)15(4,5)22-16/h9-10,12H,7-8H2,1-6H3
InChIKeyWRFOGXRDMWWCTB-UHFFFAOYSA-N
MW308.19 g/mol
LogP2.18
Rot. Bonds5

About methyl 3-(1-ethylpyrazol-4-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate

methyl 3-(1-ethylpyrazol-4-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate (PubChem CID 170816587) has the molecular formula C15H25BN2O4 and a molecular weight of 308.19 g/mol. Its IUPAC name is methyl 3-(1-ethylpyrazol-4-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(1-ethylpyrazol-4-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
PubChem CID170816587
Molecular FormulaC15H25BN2O4
Molecular Weight308.19 g/mol
Exact Mass308.19
IUPAC Namemethyl 3-(1-ethylpyrazol-4-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
SMILESCCn1cc(C(CC(=O)OC)B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C15H25BN2O4/c1-7-18-10-11(9-17-18)12(8-13(19)20-6)16-21-14(2,3)15(4,5)22-16/h9-10,12H,7-8H2,1-6H3
InChIKeyWRFOGXRDMWWCTB-UHFFFAOYSA-N
XLogP2.18
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.19
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(3-methylimidazol-4-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816497
methyl 3-(5-fluoro-3-pyridinyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816557
methyl 3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816111
methyl 3-(4-chloro-1-methylpyrazol-3-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816650
ethyl 3-pyridin-4-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170817242
methyl 3-(4,6-dichloropyrimidin-5-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816673
methyl 3-(4-chloro-3-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816343
methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,6-trimethylphenyl)propanoate
CID 170816165
methyl 3-(5-chlorothiophen-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816546
ethyl 3-(3-methyl-1-propylpyrazol-4-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170817177
methyl 3-[4-(2-methoxyphenyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816112
methyl 2-[3-methoxy-3-oxo-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]benzoate
CID 170816469

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-ethylpyrazol-4-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?
The IUPAC name of methyl 3-(1-ethylpyrazol-4-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate (CID 170816587) is methyl 3-(1-ethylpyrazol-4-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate.
What is the SMILES notation for methyl 3-(1-ethylpyrazol-4-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?
The canonical SMILES for methyl 3-(1-ethylpyrazol-4-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate is CCn1cc(C(CC(=O)OC)B2OC(C)(C)C(C)(C)O2)cn1.
What is the InChIKey of methyl 3-(1-ethylpyrazol-4-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?
The InChIKey is WRFOGXRDMWWCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BN2O4/c1-7-18-10-11(9-17-18)12(8-13(19)20-6)16-21-14(2,3)15(4,5)22-16/h9-10,12H,7-8H2,1-6H3.
What are the key properties of methyl 3-(1-ethylpyrazol-4-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?
methyl 3-(1-ethylpyrazol-4-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate has a molecular weight of 308.19 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-ethylpyrazol-4-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate is sourced from PubChem (CID 170816587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).