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

C19H26BN3O2 — CID 170815113

IUPACN-methyl-3-(1-phenylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
SMILESCNCC(=Cc1cnn(-c2ccccc2)c1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C19H26BN3O2/c1-18(2)19(3,4)25-20(24-18)16(13-21-5)11-15-12-22-23(14-15)17-9-7-6-8-10-17/h6-12,14,21H,13H2,1-5H3
InChIKeyVJEXLCDYNZPEHX-UHFFFAOYSA-N
MW339.25 g/mol
LogP3.11
Rot. Bonds5

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

N-methyl-3-(1-phenylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine (PubChem CID 170815113) has the molecular formula C19H26BN3O2 and a molecular weight of 339.25 g/mol. Its IUPAC name is N-methyl-3-(1-phenylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine.

Molecular Properties

Compound NameN-methyl-3-(1-phenylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
PubChem CID170815113
Molecular FormulaC19H26BN3O2
Molecular Weight339.25 g/mol
Exact Mass339.21
IUPAC NameN-methyl-3-(1-phenylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
SMILESCNCC(=Cc1cnn(-c2ccccc2)c1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C19H26BN3O2/c1-18(2)19(3,4)25-20(24-18)16(13-21-5)11-15-12-22-23(14-15)17-9-7-6-8-10-17/h6-12,14,21H,13H2,1-5H3
InChIKeyVJEXLCDYNZPEHX-UHFFFAOYSA-N
XLogP3.11
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.25
LogP ≤ 53.11
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

5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridin-2-amine
CID 170813926
N-methyl-3-pyrimidin-5-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170813876
3-(6-methoxy-3-pyridinyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170814249
4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzene-1,2-diol
CID 170814065
N-methyl-3-(3-piperidin-1-ylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170815183
1-(3-fluorophenyl)-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrazole
CID 171111808
N-methyl-3-(3-morpholin-4-ylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170815194
2-fluoro-5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]aniline
CID 170814187
3-(2-ethoxypyrimidin-5-yl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170814464
3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]aniline
CID 170813970
N-methyl-3-[4-(1,2-oxazol-5-yl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170815149
3-(2,6-dimethylphenyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170814031

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(1-phenylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?
The IUPAC name of N-methyl-3-(1-phenylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine (CID 170815113) is N-methyl-3-(1-phenylpyrazol-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 N-methyl-3-(1-phenylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?
The canonical SMILES for N-methyl-3-(1-phenylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine is CNCC(=Cc1cnn(-c2ccccc2)c1)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of N-methyl-3-(1-phenylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?
The InChIKey is VJEXLCDYNZPEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BN3O2/c1-18(2)19(3,4)25-20(24-18)16(13-21-5)11-15-12-22-23(14-15)17-9-7-6-8-10-17/h6-12,14,21H,13H2,1-5H3.
What are the key properties of N-methyl-3-(1-phenylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?
N-methyl-3-(1-phenylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine has a molecular weight of 339.25 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(1-phenylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine is sourced from PubChem (CID 170815113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).