3-methyl-2-(3-methylphenyl)spiro[4,6-dihydropyrazolo[1,5-a][1,4]azaborinine-7,1'-cyclopropane]-5-carbonitrile

C17H18BN3 — CID 144845090

IUPAC3-methyl-2-(3-methylphenyl)spiro[4,6-dihydropyrazolo[1,5-a][1,4]azaborinine-7,1'-cyclopropane]-5-carbonitrile
SMILESCc1cccc(-c2nn3c(c2C)CB(C#N)CC32CC2)c1
InChIInChI=1S/C17H18BN3/c1-12-4-3-5-14(8-12)16-13(2)15-9-18(11-19)10-17(6-7-17)21(15)20-16/h3-5,8H,6-7,9-10H2,1-2H3
InChIKeyGKPGNHKJOWQMKY-UHFFFAOYSA-N
MW275.16 g/mol
LogP3.31
Rot. Bonds1

About 3-methyl-2-(3-methylphenyl)spiro[4,6-dihydropyrazolo[1,5-a][1,4]azaborinine-7,1'-cyclopropane]-5-carbonitrile

3-methyl-2-(3-methylphenyl)spiro[4,6-dihydropyrazolo[1,5-a][1,4]azaborinine-7,1'-cyclopropane]-5-carbonitrile (PubChem CID 144845090) has the molecular formula C17H18BN3 and a molecular weight of 275.16 g/mol. Its IUPAC name is 3-methyl-2-(3-methylphenyl)spiro[4,6-dihydropyrazolo[1,5-a][1,4]azaborinine-7,1'-cyclopropane]-5-carbonitrile.

Molecular Properties

Compound Name3-methyl-2-(3-methylphenyl)spiro[4,6-dihydropyrazolo[1,5-a][1,4]azaborinine-7,1'-cyclopropane]-5-carbonitrile
PubChem CID144845090
Molecular FormulaC17H18BN3
Molecular Weight275.16 g/mol
Exact Mass275.16
IUPAC Name3-methyl-2-(3-methylphenyl)spiro[4,6-dihydropyrazolo[1,5-a][1,4]azaborinine-7,1'-cyclopropane]-5-carbonitrile
SMILESCc1cccc(-c2nn3c(c2C)CB(C#N)CC32CC2)c1
InChIInChI=1S/C17H18BN3/c1-12-4-3-5-14(8-12)16-13(2)15-9-18(11-19)10-17(6-7-17)21(15)20-16/h3-5,8H,6-7,9-10H2,1-2H3
InChIKeyGKPGNHKJOWQMKY-UHFFFAOYSA-N
XLogP3.31
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.16
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-methyl-2-(3-methylphenyl)spiro[4,6-dihydropyrazolo[1,5-a][1,4]azaborinine-7,1'-cyclopropane]-5-carbonitrile?
The IUPAC name of 3-methyl-2-(3-methylphenyl)spiro[4,6-dihydropyrazolo[1,5-a][1,4]azaborinine-7,1'-cyclopropane]-5-carbonitrile (CID 144845090) is 3-methyl-2-(3-methylphenyl)spiro[4,6-dihydropyrazolo[1,5-a][1,4]azaborinine-7,1'-cyclopropane]-5-carbonitrile.
What is the SMILES notation for 3-methyl-2-(3-methylphenyl)spiro[4,6-dihydropyrazolo[1,5-a][1,4]azaborinine-7,1'-cyclopropane]-5-carbonitrile?
The canonical SMILES for 3-methyl-2-(3-methylphenyl)spiro[4,6-dihydropyrazolo[1,5-a][1,4]azaborinine-7,1'-cyclopropane]-5-carbonitrile is Cc1cccc(-c2nn3c(c2C)CB(C#N)CC32CC2)c1.
What is the InChIKey of 3-methyl-2-(3-methylphenyl)spiro[4,6-dihydropyrazolo[1,5-a][1,4]azaborinine-7,1'-cyclopropane]-5-carbonitrile?
The InChIKey is GKPGNHKJOWQMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BN3/c1-12-4-3-5-14(8-12)16-13(2)15-9-18(11-19)10-17(6-7-17)21(15)20-16/h3-5,8H,6-7,9-10H2,1-2H3.
What are the key properties of 3-methyl-2-(3-methylphenyl)spiro[4,6-dihydropyrazolo[1,5-a][1,4]azaborinine-7,1'-cyclopropane]-5-carbonitrile?
3-methyl-2-(3-methylphenyl)spiro[4,6-dihydropyrazolo[1,5-a][1,4]azaborinine-7,1'-cyclopropane]-5-carbonitrile has a molecular weight of 275.16 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(3-methylphenyl)spiro[4,6-dihydropyrazolo[1,5-a][1,4]azaborinine-7,1'-cyclopropane]-5-carbonitrile is sourced from PubChem (CID 144845090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).