2-(3-chlorophenyl)-5-cyanospiro[4,6-dihydropyrazolo[1,5-a][1,4]azaborinine-7,1'-cyclopropane]-3-carboxamide

C16H14BClN4O — CID 144845369

IUPAC2-(3-chlorophenyl)-5-cyanospiro[4,6-dihydropyrazolo[1,5-a][1,4]azaborinine-7,1'-cyclopropane]-3-carboxamide
SMILESN#CB1Cc2c(C(N)=O)c(-c3cccc(Cl)c3)nn2C2(CC2)C1
InChIInChI=1S/C16H14BClN4O/c18-11-3-1-2-10(6-11)14-13(15(20)23)12-7-17(9-19)8-16(4-5-16)22(12)21-14/h1-3,6H,4-5,7-8H2,(H2,20,23)
InChIKeyQMADITXGEPIADI-UHFFFAOYSA-N
MW324.58 g/mol
LogP2.44
Rot. Bonds2

About 2-(3-chlorophenyl)-5-cyanospiro[4,6-dihydropyrazolo[1,5-a][1,4]azaborinine-7,1'-cyclopropane]-3-carboxamide

2-(3-chlorophenyl)-5-cyanospiro[4,6-dihydropyrazolo[1,5-a][1,4]azaborinine-7,1'-cyclopropane]-3-carboxamide (PubChem CID 144845369) has the molecular formula C16H14BClN4O and a molecular weight of 324.58 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-5-cyanospiro[4,6-dihydropyrazolo[1,5-a][1,4]azaborinine-7,1'-cyclopropane]-3-carboxamide.

Molecular Properties

Compound Name2-(3-chlorophenyl)-5-cyanospiro[4,6-dihydropyrazolo[1,5-a][1,4]azaborinine-7,1'-cyclopropane]-3-carboxamide
PubChem CID144845369
Molecular FormulaC16H14BClN4O
Molecular Weight324.58 g/mol
Exact Mass324.09
IUPAC Name2-(3-chlorophenyl)-5-cyanospiro[4,6-dihydropyrazolo[1,5-a][1,4]azaborinine-7,1'-cyclopropane]-3-carboxamide
SMILESN#CB1Cc2c(C(N)=O)c(-c3cccc(Cl)c3)nn2C2(CC2)C1
InChIInChI=1S/C16H14BClN4O/c18-11-3-1-2-10(6-11)14-13(15(20)23)12-7-17(9-19)8-16(4-5-16)22(12)21-14/h1-3,6H,4-5,7-8H2,(H2,20,23)
InChIKeyQMADITXGEPIADI-UHFFFAOYSA-N
XLogP2.44
TPSA84.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.58
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-2-(3-methylphenyl)spiro[4,6-dihydropyrazolo[1,5-a][1,4]azaborinine-7,1'-cyclopropane]-5-carbonitrile
CID 144845090
2-(3-chlorophenyl)spiro[4,6-dihydropyrazolo[1,5-a][1,4]azaborinine-7,1'-cyclopropane]-5-carbonitrile;ethane
CID 144845320
5-cyano-2-(3,4-dichlorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a][1,4]azaborinine-3-carboxamide
CID 144845303
potassium;carbanide;2-(3-chlorophenyl)-5-(3,3-dimethylbutanoyl)spiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,1'-cyclopropane]-3-carboxamide;2-(3-chlorophenyl)spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyridine-7,1'-cyclopropane]-3-carboxamide;methane
CID 161309346
5-[2-(1-bicyclo[2.2.2]octanyl)acetyl]-2-(3-chlorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide
CID 162034082
potassium;carbanide;2-(3-chlorophenyl)-5-[2-(4-isocyanophenyl)acetyl]spiro[4,6-dihydropyrazolo[1,5-a]pyrazine-7,1'-cyclopropane]-3-carboxamide;2-(3-chlorophenyl)spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyridine-7,1'-cyclopropane]-3-carboxamide;methane
CID 159964497
5-N-(4-cyanophenyl)-2-(3-fluorophenyl)spiro[5,6-dihydro-4H-pyrazolo[1,5-a]pyridine-7,1'-cyclopropane]-3,5-dicarboxamide
CID 141454930
2-(3-chlorophenyl)-5-[4-fluoro-3-(fluoromethyl)-3-methylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide
CID 162100467
2-(3-chlorophenyl)-5-N-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 118061426
2-(8-chloro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-5-cyano-6,7-dihydro-4H-pyrazolo[1,5-a][1,4]azaborinine-3-carboxamide
CID 144845733
(2R,6S)-11-(3-chlorophenyl)-7-N-(4-cyanophenyl)-4-oxa-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene-7,10-dicarboxamide
CID 118085407
2-(3-chlorophenyl)-5-N-[1-(4-cyanophenyl)-3,3-difluorocyclobutyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 118071310

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-5-cyanospiro[4,6-dihydropyrazolo[1,5-a][1,4]azaborinine-7,1'-cyclopropane]-3-carboxamide?
The IUPAC name of 2-(3-chlorophenyl)-5-cyanospiro[4,6-dihydropyrazolo[1,5-a][1,4]azaborinine-7,1'-cyclopropane]-3-carboxamide (CID 144845369) is 2-(3-chlorophenyl)-5-cyanospiro[4,6-dihydropyrazolo[1,5-a][1,4]azaborinine-7,1'-cyclopropane]-3-carboxamide.
What is the SMILES notation for 2-(3-chlorophenyl)-5-cyanospiro[4,6-dihydropyrazolo[1,5-a][1,4]azaborinine-7,1'-cyclopropane]-3-carboxamide?
The canonical SMILES for 2-(3-chlorophenyl)-5-cyanospiro[4,6-dihydropyrazolo[1,5-a][1,4]azaborinine-7,1'-cyclopropane]-3-carboxamide is N#CB1Cc2c(C(N)=O)c(-c3cccc(Cl)c3)nn2C2(CC2)C1.
What is the InChIKey of 2-(3-chlorophenyl)-5-cyanospiro[4,6-dihydropyrazolo[1,5-a][1,4]azaborinine-7,1'-cyclopropane]-3-carboxamide?
The InChIKey is QMADITXGEPIADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BClN4O/c18-11-3-1-2-10(6-11)14-13(15(20)23)12-7-17(9-19)8-16(4-5-16)22(12)21-14/h1-3,6H,4-5,7-8H2,(H2,20,23).
What are the key properties of 2-(3-chlorophenyl)-5-cyanospiro[4,6-dihydropyrazolo[1,5-a][1,4]azaborinine-7,1'-cyclopropane]-3-carboxamide?
2-(3-chlorophenyl)-5-cyanospiro[4,6-dihydropyrazolo[1,5-a][1,4]azaborinine-7,1'-cyclopropane]-3-carboxamide has a molecular weight of 324.58 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-5-cyanospiro[4,6-dihydropyrazolo[1,5-a][1,4]azaborinine-7,1'-cyclopropane]-3-carboxamide is sourced from PubChem (CID 144845369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).