ethyl 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrazole-4-carboxylate

C19H25BN2O4 — CID 175986068

IUPACethyl 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c1
InChIInChI=1S/C19H25BN2O4/c1-6-24-17(23)15-11-21-22(13-15)12-14-7-9-16(10-8-14)20-25-18(2,3)19(4,5)26-20/h7-11,13H,6,12H2,1-5H3
InChIKeyFDWWDLZNNUHFDG-UHFFFAOYSA-N
MW356.23 g/mol
LogP2.41
Rot. Bonds5

About ethyl 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrazole-4-carboxylate

ethyl 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrazole-4-carboxylate (PubChem CID 175986068) has the molecular formula C19H25BN2O4 and a molecular weight of 356.23 g/mol. Its IUPAC name is ethyl 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrazole-4-carboxylate
PubChem CID175986068
Molecular FormulaC19H25BN2O4
Molecular Weight356.23 g/mol
Exact Mass356.19
IUPAC Nameethyl 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c1
InChIInChI=1S/C19H25BN2O4/c1-6-24-17(23)15-11-21-22(13-15)12-14-7-9-16(10-8-14)20-25-18(2,3)19(4,5)26-20/h7-11,13H,6,12H2,1-5H3
InChIKeyFDWWDLZNNUHFDG-UHFFFAOYSA-N
XLogP2.41
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.23
LogP ≤ 52.41
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

4-[(4-ethoxycarbonylpyrazol-1-yl)methyl]benzoic acid
CID 58081217
methyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzoate
CID 122359980
ethyl 1-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]pyrazole-4-carboxylate
CID 135353252
1-[(4-ethylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 166001467
tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzoate
CID 137333342
ethyl 1-[[4-(iodomethoxy)phenyl]methyl]pyrazole-4-carboxylate
CID 166964963
1-ethylpyrazole-4-carboxylic acid;ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate
CID 175889166
ethyl 1-[(3,4,5-trifluorophenyl)methyl]pyrazole-4-carboxylate
CID 170757143
ethyl 1-[[4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]phenyl]methyl]pyrazole-4-carboxylate
CID 129097196
ethyl 1-[[4-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]methyl]pyrazole-4-carboxylate
CID 156771833
1-[(4-methylsulfinylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 142557074
ethyl 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 52560491

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrazole-4-carboxylate (CID 175986068) is ethyl 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c1.
What is the InChIKey of ethyl 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrazole-4-carboxylate?
The InChIKey is FDWWDLZNNUHFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BN2O4/c1-6-24-17(23)15-11-21-22(13-15)12-14-7-9-16(10-8-14)20-25-18(2,3)19(4,5)26-20/h7-11,13H,6,12H2,1-5H3.
What are the key properties of ethyl 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrazole-4-carboxylate?
ethyl 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrazole-4-carboxylate has a molecular weight of 356.23 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 175986068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).