3-(5-methyl-1H-pyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine

C13H22BN3O2 — CID 170805730

IUPAC3-(5-methyl-1H-pyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
SMILESCc1[nH]ncc1C=C(CN)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H22BN3O2/c1-9-10(8-16-17-9)6-11(7-15)14-18-12(2,3)13(4,5)19-14/h6,8H,7,15H2,1-5H3,(H,16,17)
InChIKeyGLLOQKDZWKRRDH-UHFFFAOYSA-N
MW263.15 g/mol
LogP1.69
Rot. Bonds3

About 3-(5-methyl-1H-pyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine

3-(5-methyl-1H-pyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine (PubChem CID 170805730) has the molecular formula C13H22BN3O2 and a molecular weight of 263.15 g/mol. Its IUPAC name is 3-(5-methyl-1H-pyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine.

Molecular Properties

Compound Name3-(5-methyl-1H-pyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
PubChem CID170805730
Molecular FormulaC13H22BN3O2
Molecular Weight263.15 g/mol
Exact Mass263.18
IUPAC Name3-(5-methyl-1H-pyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
SMILESCc1[nH]ncc1C=C(CN)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H22BN3O2/c1-9-10(8-16-17-9)6-11(7-15)14-18-12(2,3)13(4,5)19-14/h6,8H,7,15H2,1-5H3,(H,16,17)
InChIKeyGLLOQKDZWKRRDH-UHFFFAOYSA-N
XLogP1.69
TPSA73.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.15
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170805757
3-(2-methyl-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170805818
3-(6-methylpyrazin-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170805785
5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-chloropyrimidin-4-amine
CID 170806124
5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylpyridin-2-amine
CID 170805980
3-(2,4-dimethoxypyrimidin-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170806692
5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carbaldehyde
CID 170806099
3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170807302
3-(2-methoxy-4-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170806258
5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-6-chloropyridine-3-carboxylic acid
CID 170806729
5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-fluoropyridin-3-amine
CID 170805972
3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-fluorophenol
CID 170805923

Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-1H-pyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?
The IUPAC name of 3-(5-methyl-1H-pyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine (CID 170805730) is 3-(5-methyl-1H-pyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine.
What is the SMILES notation for 3-(5-methyl-1H-pyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?
The canonical SMILES for 3-(5-methyl-1H-pyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine is Cc1[nH]ncc1C=C(CN)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 3-(5-methyl-1H-pyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?
The InChIKey is GLLOQKDZWKRRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BN3O2/c1-9-10(8-16-17-9)6-11(7-15)14-18-12(2,3)13(4,5)19-14/h6,8H,7,15H2,1-5H3,(H,16,17).
What are the key properties of 3-(5-methyl-1H-pyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?
3-(5-methyl-1H-pyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine has a molecular weight of 263.15 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-1H-pyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine is sourced from PubChem (CID 170805730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).