3-bromo-5-(2-chlorophenyl)-6-isocyano-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyridine-4-carbonitrile

C21H12BrClN6 — CID 59263768

IUPAC3-bromo-5-(2-chlorophenyl)-6-isocyano-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyridine-4-carbonitrile
SMILES[C-]#[N+]c1c(-c2ccccc2Cl)c(C#N)c2c(Br)cnn2c1NCc1cccnc1
InChIInChI=1S/C21H12BrClN6/c1-25-19-18(14-6-2-3-7-17(14)23)15(9-24)20-16(22)12-28-29(20)21(19)27-11-13-5-4-8-26-10-13/h2-8,10,12,27H,11H2
InChIKeyBBQRGNKOQHMYOW-UHFFFAOYSA-N
MW463.73 g/mol
LogP5.85
Rot. Bonds4

About 3-bromo-5-(2-chlorophenyl)-6-isocyano-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyridine-4-carbonitrile

3-bromo-5-(2-chlorophenyl)-6-isocyano-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyridine-4-carbonitrile (PubChem CID 59263768) has the molecular formula C21H12BrClN6 and a molecular weight of 463.73 g/mol. Its IUPAC name is 3-bromo-5-(2-chlorophenyl)-6-isocyano-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyridine-4-carbonitrile.

Molecular Properties

Compound Name3-bromo-5-(2-chlorophenyl)-6-isocyano-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyridine-4-carbonitrile
PubChem CID59263768
Molecular FormulaC21H12BrClN6
Molecular Weight463.73 g/mol
Exact Mass462.00
IUPAC Name3-bromo-5-(2-chlorophenyl)-6-isocyano-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyridine-4-carbonitrile
SMILES[C-]#[N+]c1c(-c2ccccc2Cl)c(C#N)c2c(Br)cnn2c1NCc1cccnc1
InChIInChI=1S/C21H12BrClN6/c1-25-19-18(14-6-2-3-7-17(14)23)15(9-24)20-16(22)12-28-29(20)21(19)27-11-13-5-4-8-26-10-13/h2-8,10,12,27H,11H2
InChIKeyBBQRGNKOQHMYOW-UHFFFAOYSA-N
XLogP5.85
TPSA70.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.73
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2-chlorophenyl)-6-isocyano-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyridine-4-carbonitrile?
The IUPAC name of 3-bromo-5-(2-chlorophenyl)-6-isocyano-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyridine-4-carbonitrile (CID 59263768) is 3-bromo-5-(2-chlorophenyl)-6-isocyano-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyridine-4-carbonitrile.
What is the SMILES notation for 3-bromo-5-(2-chlorophenyl)-6-isocyano-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyridine-4-carbonitrile?
The canonical SMILES for 3-bromo-5-(2-chlorophenyl)-6-isocyano-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyridine-4-carbonitrile is [C-]#[N+]c1c(-c2ccccc2Cl)c(C#N)c2c(Br)cnn2c1NCc1cccnc1.
What is the InChIKey of 3-bromo-5-(2-chlorophenyl)-6-isocyano-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyridine-4-carbonitrile?
The InChIKey is BBQRGNKOQHMYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12BrClN6/c1-25-19-18(14-6-2-3-7-17(14)23)15(9-24)20-16(22)12-28-29(20)21(19)27-11-13-5-4-8-26-10-13/h2-8,10,12,27H,11H2.
What are the key properties of 3-bromo-5-(2-chlorophenyl)-6-isocyano-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyridine-4-carbonitrile?
3-bromo-5-(2-chlorophenyl)-6-isocyano-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyridine-4-carbonitrile has a molecular weight of 463.73 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2-chlorophenyl)-6-isocyano-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyridine-4-carbonitrile is sourced from PubChem (CID 59263768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).