3-(1-methylpyrazol-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol

C13H21BN2O3 — CID 170800846

IUPAC3-(1-methylpyrazol-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
SMILESCn1ccc(C=C(CO)B2OC(C)(C)C(C)(C)O2)n1
InChIInChI=1S/C13H21BN2O3/c1-12(2)13(3,4)19-14(18-12)10(9-17)8-11-6-7-16(5)15-11/h6-8,17H,9H2,1-5H3
InChIKeyAKZOWSUBNFWFHD-UHFFFAOYSA-N
MW264.13 g/mol
LogP1.43
Rot. Bonds3

About 3-(1-methylpyrazol-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol

3-(1-methylpyrazol-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol (PubChem CID 170800846) has the molecular formula C13H21BN2O3 and a molecular weight of 264.13 g/mol. Its IUPAC name is 3-(1-methylpyrazol-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol.

Molecular Properties

Compound Name3-(1-methylpyrazol-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
PubChem CID170800846
Molecular FormulaC13H21BN2O3
Molecular Weight264.13 g/mol
Exact Mass264.16
IUPAC Name3-(1-methylpyrazol-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
SMILESCn1ccc(C=C(CO)B2OC(C)(C)C(C)(C)O2)n1
InChIInChI=1S/C13H21BN2O3/c1-12(2)13(3,4)19-14(18-12)10(9-17)8-11-6-7-16(5)15-11/h6-8,17H,9H2,1-5H3
InChIKeyAKZOWSUBNFWFHD-UHFFFAOYSA-N
XLogP1.43
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.13
LogP ≤ 51.43
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

6-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carbaldehyde
CID 170801223
3-(6-amino-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170800897
3-(2-aminopyrimidin-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170800962
3-(5-bromopyrazin-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170802340
3-(4-ethenylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170800993
2-hydroxy-5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile
CID 170801540
3-(1H-pyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170800826
5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridin-3-ol
CID 170800946
2-hydroxy-3-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde
CID 170801306
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]prop-2-en-1-ol
CID 170802327
4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzohydrazide
CID 170801808
3-(1-methylpyrazol-3-yl)prop-2-en-1-ol
CID 169452822

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrazol-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol?
The IUPAC name of 3-(1-methylpyrazol-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol (CID 170800846) is 3-(1-methylpyrazol-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol.
What is the SMILES notation for 3-(1-methylpyrazol-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol?
The canonical SMILES for 3-(1-methylpyrazol-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol is Cn1ccc(C=C(CO)B2OC(C)(C)C(C)(C)O2)n1.
What is the InChIKey of 3-(1-methylpyrazol-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol?
The InChIKey is AKZOWSUBNFWFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BN2O3/c1-12(2)13(3,4)19-14(18-12)10(9-17)8-11-6-7-16(5)15-11/h6-8,17H,9H2,1-5H3.
What are the key properties of 3-(1-methylpyrazol-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol?
3-(1-methylpyrazol-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol has a molecular weight of 264.13 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrazol-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol is sourced from PubChem (CID 170800846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).