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

C17H19BClN3 — CID 144845320

IUPAC2-(3-chlorophenyl)spiro[4,6-dihydropyrazolo[1,5-a][1,4]azaborinine-7,1'-cyclopropane]-5-carbonitrile;ethane
SMILESCC.N#CB1Cc2cc(-c3cccc(Cl)c3)nn2C2(CC2)C1
InChIInChI=1S/C15H13BClN3.C2H6/c17-12-3-1-2-11(6-12)14-7-13-8-16(10-18)9-15(4-5-15)20(13)19-14;1-2/h1-3,6-7H,4-5,8-9H2;1-2H3
InChIKeyCKLGBNPXGOJGDW-UHFFFAOYSA-N
MW311.63 g/mol
LogP4.37
Rot. Bonds1

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

2-(3-chlorophenyl)spiro[4,6-dihydropyrazolo[1,5-a][1,4]azaborinine-7,1'-cyclopropane]-5-carbonitrile;ethane (PubChem CID 144845320) has the molecular formula C17H19BClN3 and a molecular weight of 311.63 g/mol. Its IUPAC name is 2-(3-chlorophenyl)spiro[4,6-dihydropyrazolo[1,5-a][1,4]azaborinine-7,1'-cyclopropane]-5-carbonitrile;ethane.

Molecular Properties

Compound Name2-(3-chlorophenyl)spiro[4,6-dihydropyrazolo[1,5-a][1,4]azaborinine-7,1'-cyclopropane]-5-carbonitrile;ethane
PubChem CID144845320
Molecular FormulaC17H19BClN3
Molecular Weight311.63 g/mol
Exact Mass311.14
IUPAC Name2-(3-chlorophenyl)spiro[4,6-dihydropyrazolo[1,5-a][1,4]azaborinine-7,1'-cyclopropane]-5-carbonitrile;ethane
SMILESCC.N#CB1Cc2cc(-c3cccc(Cl)c3)nn2C2(CC2)C1
InChIInChI=1S/C15H13BClN3.C2H6/c17-12-3-1-2-11(6-12)14-7-13-8-16(10-18)9-15(4-5-15)20(13)19-14;1-2/h1-3,6-7H,4-5,8-9H2;1-2H3
InChIKeyCKLGBNPXGOJGDW-UHFFFAOYSA-N
XLogP4.37
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.63
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chlorophenyl)spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyridine-7,1'-cyclopropane]
CID 118069405
2-(3-chlorophenyl)-5-cyanospiro[4,6-dihydropyrazolo[1,5-a][1,4]azaborinine-7,1'-cyclopropane]-3-carboxamide
CID 144845369
3-methyl-2-(3-methylphenyl)spiro[4,6-dihydropyrazolo[1,5-a][1,4]azaborinine-7,1'-cyclopropane]-5-carbonitrile
CID 144845090
5-bromo-3-(3-chlorophenyl)-1-methylpyrazole
CID 84713065
6-(3-chlorophenyl)-2-methylpyridazin-3-one
CID 102592574
1-tert-butyl-3-(3-chlorophenyl)pyrazol-5-amine
CID 43381448
tert-butyl 3-(3-chlorophenyl)-1-(cyanomethyl)pyrazole-5-carboxylate
CID 118071302
7-chloro-2-(3-chlorophenyl)-5-propylpyrazolo[1,5-a]pyrimidine
CID 82269954
(1R)-1-[4-(3-chlorophenyl)imidazol-1-yl]ethanol
CID 174510174
2,5-bis(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 16641334
3-(3-chlorophenyl)-1-(1-cyclopropylethyl)pyrazol-5-amine
CID 61271897
3-(3-chlorophenyl)-4-methyl-1,2,4-triazole
CID 79002375

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)spiro[4,6-dihydropyrazolo[1,5-a][1,4]azaborinine-7,1'-cyclopropane]-5-carbonitrile;ethane?
The IUPAC name of 2-(3-chlorophenyl)spiro[4,6-dihydropyrazolo[1,5-a][1,4]azaborinine-7,1'-cyclopropane]-5-carbonitrile;ethane (CID 144845320) is 2-(3-chlorophenyl)spiro[4,6-dihydropyrazolo[1,5-a][1,4]azaborinine-7,1'-cyclopropane]-5-carbonitrile;ethane.
What is the SMILES notation for 2-(3-chlorophenyl)spiro[4,6-dihydropyrazolo[1,5-a][1,4]azaborinine-7,1'-cyclopropane]-5-carbonitrile;ethane?
The canonical SMILES for 2-(3-chlorophenyl)spiro[4,6-dihydropyrazolo[1,5-a][1,4]azaborinine-7,1'-cyclopropane]-5-carbonitrile;ethane is CC.N#CB1Cc2cc(-c3cccc(Cl)c3)nn2C2(CC2)C1.
What is the InChIKey of 2-(3-chlorophenyl)spiro[4,6-dihydropyrazolo[1,5-a][1,4]azaborinine-7,1'-cyclopropane]-5-carbonitrile;ethane?
The InChIKey is CKLGBNPXGOJGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BClN3.C2H6/c17-12-3-1-2-11(6-12)14-7-13-8-16(10-18)9-15(4-5-15)20(13)19-14;1-2/h1-3,6-7H,4-5,8-9H2;1-2H3.
What are the key properties of 2-(3-chlorophenyl)spiro[4,6-dihydropyrazolo[1,5-a][1,4]azaborinine-7,1'-cyclopropane]-5-carbonitrile;ethane?
2-(3-chlorophenyl)spiro[4,6-dihydropyrazolo[1,5-a][1,4]azaborinine-7,1'-cyclopropane]-5-carbonitrile;ethane has a molecular weight of 311.63 g/mol, XLogP of 4.37, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)spiro[4,6-dihydropyrazolo[1,5-a][1,4]azaborinine-7,1'-cyclopropane]-5-carbonitrile;ethane is sourced from PubChem (CID 144845320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).