ethane;3-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-1-one

C20H29BN2O3 — CID 143929898

IUPACethane;3-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-1-one
SMILESCC.CC1(C)OB(c2cnn(C(=O)CCc3ccccc3)c2)OC1(C)C
InChIInChI=1S/C18H23BN2O3.C2H6/c1-17(2)18(3,4)24-19(23-17)15-12-20-21(13-15)16(22)11-10-14-8-6-5-7-9-14;1-2/h5-9,12-13H,10-11H2,1-4H3;1-2H3
InChIKeyYTGIRRIIDQLYDT-UHFFFAOYSA-N
MW356.28 g/mol
LogP3.48
Rot. Bonds4

About ethane;3-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-1-one

ethane;3-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-1-one (PubChem CID 143929898) has the molecular formula C20H29BN2O3 and a molecular weight of 356.28 g/mol. Its IUPAC name is ethane;3-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-1-one.

Molecular Properties

Compound Nameethane;3-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-1-one
PubChem CID143929898
Molecular FormulaC20H29BN2O3
Molecular Weight356.28 g/mol
Exact Mass356.23
IUPAC Nameethane;3-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-1-one
SMILESCC.CC1(C)OB(c2cnn(C(=O)CCc3ccccc3)c2)OC1(C)C
InChIInChI=1S/C18H23BN2O3.C2H6/c1-17(2)18(3,4)24-19(23-17)15-12-20-21(13-15)16(22)11-10-14-8-6-5-7-9-14;1-2/h5-9,12-13H,10-11H2,1-4H3;1-2H3
InChIKeyYTGIRRIIDQLYDT-UHFFFAOYSA-N
XLogP3.48
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.28
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-1-phenylethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxamide
CID 154815385
N-[(3-methylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxamide
CID 154815387
1-phenyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one
CID 58677932
1-[(E)-3-phenylprop-2-enyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 122240505
ethane;1-(2-phenylmethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 163256208
2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanoic acid
CID 131750013
N-[(2-methoxyphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxamide
CID 154815382
3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]phenol
CID 131631745
4,4,5,5-tetramethyl-2-[4-(2-phenylethyl)phenyl]-1,3,2-dioxaborolane
CID 102447774
1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 56965771
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-1-carboxamide
CID 154815383
tert-butyl 4-(4-amino-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate
CID 174087001

Frequently Asked Questions

What is the IUPAC name of ethane;3-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-1-one?
The IUPAC name of ethane;3-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-1-one (CID 143929898) is ethane;3-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-1-one.
What is the SMILES notation for ethane;3-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-1-one?
The canonical SMILES for ethane;3-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-1-one is CC.CC1(C)OB(c2cnn(C(=O)CCc3ccccc3)c2)OC1(C)C.
What is the InChIKey of ethane;3-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-1-one?
The InChIKey is YTGIRRIIDQLYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BN2O3.C2H6/c1-17(2)18(3,4)24-19(23-17)15-12-20-21(13-15)16(22)11-10-14-8-6-5-7-9-14;1-2/h5-9,12-13H,10-11H2,1-4H3;1-2H3.
What are the key properties of ethane;3-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-1-one?
ethane;3-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-1-one has a molecular weight of 356.28 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-1-one is sourced from PubChem (CID 143929898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).