2-chloro-3-(6-ethyl-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile

C16H12ClN5 — CID 90698497

IUPAC2-chloro-3-(6-ethyl-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile
SMILES[C-]#[N+]C1C(CC)=Nc2[nH]ncc2C1c1cccc(C#N)c1Cl
InChIInChI=1S/C16H12ClN5/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/h4-6,8,13,15H,3H2,1H3,(H,20,22)
InChIKeySEUFLHMALJLIHW-UHFFFAOYSA-N
MW309.76 g/mol
LogP3.85
Rot. Bonds2

About 2-chloro-3-(6-ethyl-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile

2-chloro-3-(6-ethyl-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile (PubChem CID 90698497) has the molecular formula C16H12ClN5 and a molecular weight of 309.76 g/mol. Its IUPAC name is 2-chloro-3-(6-ethyl-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile.

Molecular Properties

Compound Name2-chloro-3-(6-ethyl-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile
PubChem CID90698497
Molecular FormulaC16H12ClN5
Molecular Weight309.76 g/mol
Exact Mass309.08
IUPAC Name2-chloro-3-(6-ethyl-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile
SMILES[C-]#[N+]C1C(CC)=Nc2[nH]ncc2C1c1cccc(C#N)c1Cl
InChIInChI=1S/C16H12ClN5/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/h4-6,8,13,15H,3H2,1H3,(H,20,22)
InChIKeySEUFLHMALJLIHW-UHFFFAOYSA-N
XLogP3.85
TPSA69.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.76
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-chloro-3-(6-ethyl-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile?
The IUPAC name of 2-chloro-3-(6-ethyl-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile (CID 90698497) is 2-chloro-3-(6-ethyl-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile.
What is the SMILES notation for 2-chloro-3-(6-ethyl-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile?
The canonical SMILES for 2-chloro-3-(6-ethyl-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile is [C-]#[N+]C1C(CC)=Nc2[nH]ncc2C1c1cccc(C#N)c1Cl.
What is the InChIKey of 2-chloro-3-(6-ethyl-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile?
The InChIKey is SEUFLHMALJLIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN5/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/h4-6,8,13,15H,3H2,1H3,(H,20,22).
What are the key properties of 2-chloro-3-(6-ethyl-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile?
2-chloro-3-(6-ethyl-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile has a molecular weight of 309.76 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(6-ethyl-5-isocyano-4,5-dihydro-1H-pyrazolo[5,4-b]pyridin-4-yl)benzonitrile is sourced from PubChem (CID 90698497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).