6-bromo-5-(6-ethyl-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)cyclohexa-2,4-diene-1-carbonitrile

C16H14BrN5 — CID 135617676

IUPAC6-bromo-5-(6-ethyl-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)cyclohexa-2,4-diene-1-carbonitrile
SMILES[C-]#[N+]C1=C(CC)Nc2[nH]ncc2C1C1=CC=CC(C#N)C1Br
InChIInChI=1S/C16H14BrN5/c1-3-12-15(19-2)13(11-8-20-22-16(11)21-12)10-6-4-5-9(7-18)14(10)17/h4-6,8-9,13-14H,3H2,1H3,(H2,20,21,22)
InChIKeyKUCHIIUYNSZFET-UHFFFAOYSA-N
MW356.23 g/mol
LogP3.86
Rot. Bonds2

About 6-bromo-5-(6-ethyl-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)cyclohexa-2,4-diene-1-carbonitrile

6-bromo-5-(6-ethyl-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)cyclohexa-2,4-diene-1-carbonitrile (PubChem CID 135617676) has the molecular formula C16H14BrN5 and a molecular weight of 356.23 g/mol. Its IUPAC name is 6-bromo-5-(6-ethyl-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)cyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name6-bromo-5-(6-ethyl-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)cyclohexa-2,4-diene-1-carbonitrile
PubChem CID135617676
Molecular FormulaC16H14BrN5
Molecular Weight356.23 g/mol
Exact Mass355.04
IUPAC Name6-bromo-5-(6-ethyl-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)cyclohexa-2,4-diene-1-carbonitrile
SMILES[C-]#[N+]C1=C(CC)Nc2[nH]ncc2C1C1=CC=CC(C#N)C1Br
InChIInChI=1S/C16H14BrN5/c1-3-12-15(19-2)13(11-8-20-22-16(11)21-12)10-6-4-5-9(7-18)14(10)17/h4-6,8-9,13-14H,3H2,1H3,(H2,20,21,22)
InChIKeyKUCHIIUYNSZFET-UHFFFAOYSA-N
XLogP3.86
TPSA68.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.23
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-(6-ethyl-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)cyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 6-bromo-5-(6-ethyl-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)cyclohexa-2,4-diene-1-carbonitrile (CID 135617676) is 6-bromo-5-(6-ethyl-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)cyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 6-bromo-5-(6-ethyl-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)cyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 6-bromo-5-(6-ethyl-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)cyclohexa-2,4-diene-1-carbonitrile is [C-]#[N+]C1=C(CC)Nc2[nH]ncc2C1C1=CC=CC(C#N)C1Br.
What is the InChIKey of 6-bromo-5-(6-ethyl-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)cyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is KUCHIIUYNSZFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN5/c1-3-12-15(19-2)13(11-8-20-22-16(11)21-12)10-6-4-5-9(7-18)14(10)17/h4-6,8-9,13-14H,3H2,1H3,(H2,20,21,22).
What are the key properties of 6-bromo-5-(6-ethyl-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)cyclohexa-2,4-diene-1-carbonitrile?
6-bromo-5-(6-ethyl-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)cyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 356.23 g/mol, XLogP of 3.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-(6-ethyl-5-isocyano-4,7-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)cyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 135617676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).