1-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]butan-2-one

C12H19BN2O3 — CID 68704975

IUPAC1-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]butan-2-one
SMILESCCC(=O)Cn1cc(B2OC(C)C(C)(C)O2)cn1
InChIInChI=1S/C12H19BN2O3/c1-5-11(16)8-15-7-10(6-14-15)13-17-9(2)12(3,4)18-13/h6-7,9H,5,8H2,1-4H3
InChIKeyFMNDHUFPJLGTLC-UHFFFAOYSA-N
MW250.11 g/mol
LogP0.77
Rot. Bonds4

About 1-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]butan-2-one

1-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]butan-2-one (PubChem CID 68704975) has the molecular formula C12H19BN2O3 and a molecular weight of 250.11 g/mol. Its IUPAC name is 1-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]butan-2-one.

Molecular Properties

Compound Name1-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]butan-2-one
PubChem CID68704975
Molecular FormulaC12H19BN2O3
Molecular Weight250.11 g/mol
Exact Mass250.15
IUPAC Name1-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]butan-2-one
SMILESCCC(=O)Cn1cc(B2OC(C)C(C)(C)O2)cn1
InChIInChI=1S/C12H19BN2O3/c1-5-11(16)8-15-7-10(6-14-15)13-17-9(2)12(3,4)18-13/h6-7,9H,5,8H2,1-4H3
InChIKeyFMNDHUFPJLGTLC-UHFFFAOYSA-N
XLogP0.77
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.11
LogP ≤ 50.77
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

1-(4-chloropyrazol-1-yl)butan-2-one
CID 62040600
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethane-1,1-diol
CID 163781917
1-ethyl-5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 70292940
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]butan-2-ol
CID 123868191
[5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methanamine
CID 71041926
1-(2-ethenylbut-2-enyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 91148375
N,N-dihexyl-2-(trifluoromethyl)-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 140847357
1-(cuban-1-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 155487369
2-ethenyl-1-methyl-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrrole
CID 89050639
1-ethyl-4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 164531176
1-(cyclopropylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 53407213
2,2-dimethyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]propanamide
CID 165152497

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]butan-2-one?
The IUPAC name of 1-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]butan-2-one (CID 68704975) is 1-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]butan-2-one.
What is the SMILES notation for 1-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]butan-2-one?
The canonical SMILES for 1-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]butan-2-one is CCC(=O)Cn1cc(B2OC(C)C(C)(C)O2)cn1.
What is the InChIKey of 1-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]butan-2-one?
The InChIKey is FMNDHUFPJLGTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BN2O3/c1-5-11(16)8-15-7-10(6-14-15)13-17-9(2)12(3,4)18-13/h6-7,9H,5,8H2,1-4H3.
What are the key properties of 1-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]butan-2-one?
1-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]butan-2-one has a molecular weight of 250.11 g/mol, XLogP of 0.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]butan-2-one is sourced from PubChem (CID 68704975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).