2-[2-[2-[2-(2-cyano-4-pyrazol-1-ylphenyl)ethyl]-6-[2-(2-isocyano-4-pyrazol-1-ylphenyl)ethyl]oxan-4-yl]ethyl]-5-pyrazol-1-ylbenzonitrile

C41H37N9O — CID 140697551

IUPAC2-[2-[2-[2-(2-cyano-4-pyrazol-1-ylphenyl)ethyl]-6-[2-(2-isocyano-4-pyrazol-1-ylphenyl)ethyl]oxan-4-yl]ethyl]-5-pyrazol-1-ylbenzonitrile
SMILES[C-]#[N+]c1cc(-n2cccn2)ccc1CCC1CC(CCc2ccc(-n3cccn3)cc2C#N)CC(CCc2ccc(-n3cccn3)cc2C#N)O1
InChIInChI=1S/C41H37N9O/c1-44-41-27-38(50-22-4-19-47-50)14-9-33(41)11-16-40-24-30(5-6-31-7-12-36(25-34(31)28-42)48-20-2-17-45-48)23-39(51-40)15-10-32-8-13-37(26-35(32)29-43)49-21-3-18-46-49/h2-4,7-9,12-14,17-22,25-27,30,39-40H,5-6,10-11,15-16,23-24H2
InChIKeyVIIJNRMKWGDOJK-UHFFFAOYSA-N
MW671.81 g/mol
LogP7.90
Rot. Bonds12

About 2-[2-[2-[2-(2-cyano-4-pyrazol-1-ylphenyl)ethyl]-6-[2-(2-isocyano-4-pyrazol-1-ylphenyl)ethyl]oxan-4-yl]ethyl]-5-pyrazol-1-ylbenzonitrile

2-[2-[2-[2-(2-cyano-4-pyrazol-1-ylphenyl)ethyl]-6-[2-(2-isocyano-4-pyrazol-1-ylphenyl)ethyl]oxan-4-yl]ethyl]-5-pyrazol-1-ylbenzonitrile (PubChem CID 140697551) has the molecular formula C41H37N9O and a molecular weight of 671.81 g/mol. Its IUPAC name is 2-[2-[2-[2-(2-cyano-4-pyrazol-1-ylphenyl)ethyl]-6-[2-(2-isocyano-4-pyrazol-1-ylphenyl)ethyl]oxan-4-yl]ethyl]-5-pyrazol-1-ylbenzonitrile.

Molecular Properties

Compound Name2-[2-[2-[2-(2-cyano-4-pyrazol-1-ylphenyl)ethyl]-6-[2-(2-isocyano-4-pyrazol-1-ylphenyl)ethyl]oxan-4-yl]ethyl]-5-pyrazol-1-ylbenzonitrile
PubChem CID140697551
Molecular FormulaC41H37N9O
Molecular Weight671.81 g/mol
Exact Mass671.31
IUPAC Name2-[2-[2-[2-(2-cyano-4-pyrazol-1-ylphenyl)ethyl]-6-[2-(2-isocyano-4-pyrazol-1-ylphenyl)ethyl]oxan-4-yl]ethyl]-5-pyrazol-1-ylbenzonitrile
SMILES[C-]#[N+]c1cc(-n2cccn2)ccc1CCC1CC(CCc2ccc(-n3cccn3)cc2C#N)CC(CCc2ccc(-n3cccn3)cc2C#N)O1
InChIInChI=1S/C41H37N9O/c1-44-41-27-38(50-22-4-19-47-50)14-9-33(41)11-16-40-24-30(5-6-31-7-12-36(25-34(31)28-42)48-20-2-17-45-48)23-39(51-40)15-10-32-8-13-37(26-35(32)29-43)49-21-3-18-46-49/h2-4,7-9,12-14,17-22,25-27,30,39-40H,5-6,10-11,15-16,23-24H2
InChIKeyVIIJNRMKWGDOJK-UHFFFAOYSA-N
XLogP7.90
TPSA114.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.81
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[2-[2-[2-(2-cyano-4-pyrazol-1-ylphenyl)ethyl]-6-[2-(2-isocyano-4-pyrazol-1-ylphenyl)ethyl]oxan-4-yl]ethyl]-5-pyrazol-1-ylbenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-(2-cyano-4-pyrazol-1-ylphenyl)ethyl]-6-[2-(2-isocyano-4-pyrazol-1-ylphenyl)ethyl]oxan-4-yl]ethyl]-5-pyrazol-1-ylbenzonitrile?
The IUPAC name of 2-[2-[2-[2-(2-cyano-4-pyrazol-1-ylphenyl)ethyl]-6-[2-(2-isocyano-4-pyrazol-1-ylphenyl)ethyl]oxan-4-yl]ethyl]-5-pyrazol-1-ylbenzonitrile (CID 140697551) is 2-[2-[2-[2-(2-cyano-4-pyrazol-1-ylphenyl)ethyl]-6-[2-(2-isocyano-4-pyrazol-1-ylphenyl)ethyl]oxan-4-yl]ethyl]-5-pyrazol-1-ylbenzonitrile.
What is the SMILES notation for 2-[2-[2-[2-(2-cyano-4-pyrazol-1-ylphenyl)ethyl]-6-[2-(2-isocyano-4-pyrazol-1-ylphenyl)ethyl]oxan-4-yl]ethyl]-5-pyrazol-1-ylbenzonitrile?
The canonical SMILES for 2-[2-[2-[2-(2-cyano-4-pyrazol-1-ylphenyl)ethyl]-6-[2-(2-isocyano-4-pyrazol-1-ylphenyl)ethyl]oxan-4-yl]ethyl]-5-pyrazol-1-ylbenzonitrile is [C-]#[N+]c1cc(-n2cccn2)ccc1CCC1CC(CCc2ccc(-n3cccn3)cc2C#N)CC(CCc2ccc(-n3cccn3)cc2C#N)O1.
What is the InChIKey of 2-[2-[2-[2-(2-cyano-4-pyrazol-1-ylphenyl)ethyl]-6-[2-(2-isocyano-4-pyrazol-1-ylphenyl)ethyl]oxan-4-yl]ethyl]-5-pyrazol-1-ylbenzonitrile?
The InChIKey is VIIJNRMKWGDOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H37N9O/c1-44-41-27-38(50-22-4-19-47-50)14-9-33(41)11-16-40-24-30(5-6-31-7-12-36(25-34(31)28-42)48-20-2-17-45-48)23-39(51-40)15-10-32-8-13-37(26-35(32)29-43)49-21-3-18-46-49/h2-4,7-9,12-14,17-22,25-27,30,39-40H,5-6,10-11,15-16,23-24H2.
What are the key properties of 2-[2-[2-[2-(2-cyano-4-pyrazol-1-ylphenyl)ethyl]-6-[2-(2-isocyano-4-pyrazol-1-ylphenyl)ethyl]oxan-4-yl]ethyl]-5-pyrazol-1-ylbenzonitrile?
2-[2-[2-[2-(2-cyano-4-pyrazol-1-ylphenyl)ethyl]-6-[2-(2-isocyano-4-pyrazol-1-ylphenyl)ethyl]oxan-4-yl]ethyl]-5-pyrazol-1-ylbenzonitrile has a molecular weight of 671.81 g/mol, XLogP of 7.90, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-(2-cyano-4-pyrazol-1-ylphenyl)ethyl]-6-[2-(2-isocyano-4-pyrazol-1-ylphenyl)ethyl]oxan-4-yl]ethyl]-5-pyrazol-1-ylbenzonitrile is sourced from PubChem (CID 140697551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).