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

C12H17BN2O4 — CID 175100743

IUPAC3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]prop-2-enoic acid
SMILESCC1(C)OB(c2cnn(C=CC(=O)O)c2)OC1(C)C
InChIInChI=1S/C12H17BN2O4/c1-11(2)12(3,4)19-13(18-11)9-7-14-15(8-9)6-5-10(16)17/h5-8H,1-4H3,(H,16,17)
InChIKeyWBBSMYDZHTVHBG-UHFFFAOYSA-N
MW264.09 g/mol
LogP0.74
Rot. Bonds3

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

3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]prop-2-enoic acid (PubChem CID 175100743) has the molecular formula C12H17BN2O4 and a molecular weight of 264.09 g/mol. Its IUPAC name is 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]prop-2-enoic acid
PubChem CID175100743
Molecular FormulaC12H17BN2O4
Molecular Weight264.09 g/mol
Exact Mass264.13
IUPAC Name3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]prop-2-enoic acid
SMILESCC1(C)OB(c2cnn(C=CC(=O)O)c2)OC1(C)C
InChIInChI=1S/C12H17BN2O4/c1-11(2)12(3,4)19-13(18-11)9-7-14-15(8-9)6-5-10(16)17/h5-8H,1-4H3,(H,16,17)
InChIKeyWBBSMYDZHTVHBG-UHFFFAOYSA-N
XLogP0.74
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.09
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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]propanoic acid
CID 131750013
2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanal
CID 147325958
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethane-1,1-diol
CID 163781917
1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 56965771
tert-butyl-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pentyl]carbamic acid
CID 67320658
bis(phosphanyl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]phosphane
CID 123424092
N-[(1S)-1-phenylethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxamide
CID 154815385
ethane;3-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-1-one
CID 143929898
2,2-dimethyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]propanamide
CID 165152497
ethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanoate
CID 59492972
1-(2-ethenylbut-2-enyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 91148375
N'-methyl-2-methylimino-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanimidamide
CID 174066090

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]prop-2-enoic acid?
The IUPAC name of 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]prop-2-enoic acid (CID 175100743) is 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]prop-2-enoic acid is CC1(C)OB(c2cnn(C=CC(=O)O)c2)OC1(C)C.
What is the InChIKey of 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]prop-2-enoic acid?
The InChIKey is WBBSMYDZHTVHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BN2O4/c1-11(2)12(3,4)19-13(18-11)9-7-14-15(8-9)6-5-10(16)17/h5-8H,1-4H3,(H,16,17).
What are the key properties of 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]prop-2-enoic acid?
3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]prop-2-enoic acid has a molecular weight of 264.09 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]prop-2-enoic acid is sourced from PubChem (CID 175100743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).