1-[2-[1-(3-cyclohexa-1,3-dien-1-ylpropyl)pyrazol-3-yl]-4-methyl-3H-1,3,2-thiazaborol-5-yl]ethanone

C17H22BN3OS — CID 143635522

IUPAC1-[2-[1-(3-cyclohexa-1,3-dien-1-ylpropyl)pyrazol-3-yl]-4-methyl-3H-1,3,2-thiazaborol-5-yl]ethanone
SMILESCC(=O)C1=C(C)NB(c2ccn(CCCC3=CC=CCC3)n2)S1
InChIInChI=1S/C17H22BN3OS/c1-13-17(14(2)22)23-18(19-13)16-10-12-21(20-16)11-6-9-15-7-4-3-5-8-15/h3-4,7,10,12,19H,5-6,8-9,11H2,1-2H3
InChIKeyISQJGUYYKWOIQE-UHFFFAOYSA-N
MW327.26 g/mol
LogP2.79
Rot. Bonds6

About 1-[2-[1-(3-cyclohexa-1,3-dien-1-ylpropyl)pyrazol-3-yl]-4-methyl-3H-1,3,2-thiazaborol-5-yl]ethanone

1-[2-[1-(3-cyclohexa-1,3-dien-1-ylpropyl)pyrazol-3-yl]-4-methyl-3H-1,3,2-thiazaborol-5-yl]ethanone (PubChem CID 143635522) has the molecular formula C17H22BN3OS and a molecular weight of 327.26 g/mol. Its IUPAC name is 1-[2-[1-(3-cyclohexa-1,3-dien-1-ylpropyl)pyrazol-3-yl]-4-methyl-3H-1,3,2-thiazaborol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-[1-(3-cyclohexa-1,3-dien-1-ylpropyl)pyrazol-3-yl]-4-methyl-3H-1,3,2-thiazaborol-5-yl]ethanone
PubChem CID143635522
Molecular FormulaC17H22BN3OS
Molecular Weight327.26 g/mol
Exact Mass327.16
IUPAC Name1-[2-[1-(3-cyclohexa-1,3-dien-1-ylpropyl)pyrazol-3-yl]-4-methyl-3H-1,3,2-thiazaborol-5-yl]ethanone
SMILESCC(=O)C1=C(C)NB(c2ccn(CCCC3=CC=CCC3)n2)S1
InChIInChI=1S/C17H22BN3OS/c1-13-17(14(2)22)23-18(19-13)16-10-12-21(20-16)11-6-9-15-7-4-3-5-8-15/h3-4,7,10,12,19H,5-6,8-9,11H2,1-2H3
InChIKeyISQJGUYYKWOIQE-UHFFFAOYSA-N
XLogP2.79
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.26
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(3-cyclohexa-1,3-dien-1-ylpropyl)pyrazol-3-yl]-4-methyl-3H-1,3,2-thiazaborol-5-yl]ethanone?
The IUPAC name of 1-[2-[1-(3-cyclohexa-1,3-dien-1-ylpropyl)pyrazol-3-yl]-4-methyl-3H-1,3,2-thiazaborol-5-yl]ethanone (CID 143635522) is 1-[2-[1-(3-cyclohexa-1,3-dien-1-ylpropyl)pyrazol-3-yl]-4-methyl-3H-1,3,2-thiazaborol-5-yl]ethanone.
What is the SMILES notation for 1-[2-[1-(3-cyclohexa-1,3-dien-1-ylpropyl)pyrazol-3-yl]-4-methyl-3H-1,3,2-thiazaborol-5-yl]ethanone?
The canonical SMILES for 1-[2-[1-(3-cyclohexa-1,3-dien-1-ylpropyl)pyrazol-3-yl]-4-methyl-3H-1,3,2-thiazaborol-5-yl]ethanone is CC(=O)C1=C(C)NB(c2ccn(CCCC3=CC=CCC3)n2)S1.
What is the InChIKey of 1-[2-[1-(3-cyclohexa-1,3-dien-1-ylpropyl)pyrazol-3-yl]-4-methyl-3H-1,3,2-thiazaborol-5-yl]ethanone?
The InChIKey is ISQJGUYYKWOIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BN3OS/c1-13-17(14(2)22)23-18(19-13)16-10-12-21(20-16)11-6-9-15-7-4-3-5-8-15/h3-4,7,10,12,19H,5-6,8-9,11H2,1-2H3.
What are the key properties of 1-[2-[1-(3-cyclohexa-1,3-dien-1-ylpropyl)pyrazol-3-yl]-4-methyl-3H-1,3,2-thiazaborol-5-yl]ethanone?
1-[2-[1-(3-cyclohexa-1,3-dien-1-ylpropyl)pyrazol-3-yl]-4-methyl-3H-1,3,2-thiazaborol-5-yl]ethanone has a molecular weight of 327.26 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(3-cyclohexa-1,3-dien-1-ylpropyl)pyrazol-3-yl]-4-methyl-3H-1,3,2-thiazaborol-5-yl]ethanone is sourced from PubChem (CID 143635522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).