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

C18H31BN2O4 — CID 170817177

IUPACethyl 3-(3-methyl-1-propylpyrazol-4-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
SMILESCCCn1cc(C(CC(=O)OCC)B2OC(C)(C)C(C)(C)O2)c(C)n1
InChIInChI=1S/C18H31BN2O4/c1-8-10-21-12-14(13(3)20-21)15(11-16(22)23-9-2)19-24-17(4,5)18(6,7)25-19/h12,15H,8-11H2,1-7H3
InChIKeyVRICYOWNTOVZCA-UHFFFAOYSA-N
MW350.27 g/mol
LogP3.27
Rot. Bonds7

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

ethyl 3-(3-methyl-1-propylpyrazol-4-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate (PubChem CID 170817177) has the molecular formula C18H31BN2O4 and a molecular weight of 350.27 g/mol. Its IUPAC name is ethyl 3-(3-methyl-1-propylpyrazol-4-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(3-methyl-1-propylpyrazol-4-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
PubChem CID170817177
Molecular FormulaC18H31BN2O4
Molecular Weight350.27 g/mol
Exact Mass350.24
IUPAC Nameethyl 3-(3-methyl-1-propylpyrazol-4-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
SMILESCCCn1cc(C(CC(=O)OCC)B2OC(C)(C)C(C)(C)O2)c(C)n1
InChIInChI=1S/C18H31BN2O4/c1-8-10-21-12-14(13(3)20-21)15(11-16(22)23-9-2)19-24-17(4,5)18(6,7)25-19/h12,15H,8-11H2,1-7H3
InChIKeyVRICYOWNTOVZCA-UHFFFAOYSA-N
XLogP3.27
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.27
LogP ≤ 53.27
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

ethyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,6-trimethylphenyl)propanoate
CID 170816762
ethyl 3-(2-iodophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816880
ethyl 3-(2,4-dimethylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816995
ethyl 3-(2,3-dihydroxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816925
ethyl 3-(2,6-difluoro-3-pyridinyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170817159
ethyl 3-pyridin-4-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170817242
ethyl 3-(4-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816883
ethyl 3-(2-amino-3,5-dibromophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816730
ethyl 3-(2-methoxy-4-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816799
ethyl 3-(3,4-dichlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816981
ethyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(1,3-thiazol-2-yl)propanoate
CID 170817251
ethyl 3-(2-bromo-5-chlorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816984

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-methyl-1-propylpyrazol-4-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?
The IUPAC name of ethyl 3-(3-methyl-1-propylpyrazol-4-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate (CID 170817177) is ethyl 3-(3-methyl-1-propylpyrazol-4-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate.
What is the SMILES notation for ethyl 3-(3-methyl-1-propylpyrazol-4-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?
The canonical SMILES for ethyl 3-(3-methyl-1-propylpyrazol-4-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate is CCCn1cc(C(CC(=O)OCC)B2OC(C)(C)C(C)(C)O2)c(C)n1.
What is the InChIKey of ethyl 3-(3-methyl-1-propylpyrazol-4-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?
The InChIKey is VRICYOWNTOVZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31BN2O4/c1-8-10-21-12-14(13(3)20-21)15(11-16(22)23-9-2)19-24-17(4,5)18(6,7)25-19/h12,15H,8-11H2,1-7H3.
What are the key properties of ethyl 3-(3-methyl-1-propylpyrazol-4-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?
ethyl 3-(3-methyl-1-propylpyrazol-4-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate has a molecular weight of 350.27 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-methyl-1-propylpyrazol-4-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate is sourced from PubChem (CID 170817177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).