2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanoic acid

C13H21BN2O4 — CID 131750013

IUPAC2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanoic acid
SMILESCC(C)(C(=O)O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C13H21BN2O4/c1-11(2,10(17)18)16-8-9(7-15-16)14-19-12(3,4)13(5,6)20-14/h7-8H,1-6H3,(H,17,18)
InChIKeyROFVWRPVNLAICQ-UHFFFAOYSA-N
MW280.13 g/mol
LogP1.00
Rot. Bonds3

About 2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanoic acid

2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanoic acid (PubChem CID 131750013) has the molecular formula C13H21BN2O4 and a molecular weight of 280.13 g/mol. Its IUPAC name is 2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanoic acid
PubChem CID131750013
Molecular FormulaC13H21BN2O4
Molecular Weight280.13 g/mol
Exact Mass280.16
IUPAC Name2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanoic acid
SMILESCC(C)(C(=O)O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C13H21BN2O4/c1-11(2,10(17)18)16-8-9(7-15-16)14-19-12(3,4)13(5,6)20-14/h7-8H,1-6H3,(H,17,18)
InChIKeyROFVWRPVNLAICQ-UHFFFAOYSA-N
XLogP1.00
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.13
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanal
CID 147325958
1-(2-phenylpropan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 90104495
ethyl 3,3,3-trideuterio-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-2-(trideuteriomethyl)propanoate
CID 165111873
3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]prop-2-enoic acid
CID 175100743
5-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-2-yl]-1H-1,2,4-triazole
CID 177148211
2,2-dimethyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]propanamide
CID 165152497
tert-butyl-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pentyl]carbamic acid
CID 67320658
ethane;3-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-1-one
CID 143929898
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethane-1,1-diol
CID 163781917
N,N-dimethyl-2-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]acetamide
CID 166495195
2-tert-butyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylic acid
CID 53418186
1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 56965771

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanoic acid (CID 131750013) is 2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanoic acid is CC(C)(C(=O)O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.
What is the InChIKey of 2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanoic acid?
The InChIKey is ROFVWRPVNLAICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BN2O4/c1-11(2,10(17)18)16-8-9(7-15-16)14-19-12(3,4)13(5,6)20-14/h7-8H,1-6H3,(H,17,18).
What are the key properties of 2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanoic acid?
2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanoic acid has a molecular weight of 280.13 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 131750013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).