5-[2-[(2-fluorophenyl)methylidene]hydrazinyl]-2-pentan-3-yl-1,3-oxazole-4-carbonitrile

C16H17FN4O — CID 4700398

IUPAC5-[2-[(2-fluorophenyl)methylidene]hydrazinyl]-2-pentan-3-yl-1,3-oxazole-4-carbonitrile
SMILESCCC(CC)c1nc(C#N)c(NN=Cc2ccccc2F)o1
InChIInChI=1S/C16H17FN4O/c1-3-11(4-2)15-20-14(9-18)16(22-15)21-19-10-12-7-5-6-8-13(12)17/h5-8,10-11,21H,3-4H2,1-2H3
InChIKeyOHTDVHRUVKGFBO-UHFFFAOYSA-N
MW300.34 g/mol
LogP4.03
Rot. Bonds6

About 5-[2-[(2-fluorophenyl)methylidene]hydrazinyl]-2-pentan-3-yl-1,3-oxazole-4-carbonitrile

5-[2-[(2-fluorophenyl)methylidene]hydrazinyl]-2-pentan-3-yl-1,3-oxazole-4-carbonitrile (PubChem CID 4700398) has the molecular formula C16H17FN4O and a molecular weight of 300.34 g/mol. Its IUPAC name is 5-[2-[(2-fluorophenyl)methylidene]hydrazinyl]-2-pentan-3-yl-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[2-[(2-fluorophenyl)methylidene]hydrazinyl]-2-pentan-3-yl-1,3-oxazole-4-carbonitrile
PubChem CID4700398
Molecular FormulaC16H17FN4O
Molecular Weight300.34 g/mol
Exact Mass300.14
IUPAC Name5-[2-[(2-fluorophenyl)methylidene]hydrazinyl]-2-pentan-3-yl-1,3-oxazole-4-carbonitrile
SMILESCCC(CC)c1nc(C#N)c(NN=Cc2ccccc2F)o1
InChIInChI=1S/C16H17FN4O/c1-3-11(4-2)15-20-14(9-18)16(22-15)21-19-10-12-7-5-6-8-13(12)17/h5-8,10-11,21H,3-4H2,1-2H3
InChIKeyOHTDVHRUVKGFBO-UHFFFAOYSA-N
XLogP4.03
TPSA74.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2-fluorophenyl)methylidene]hydrazinyl]-2-pentan-3-yl-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-[2-[(2-fluorophenyl)methylidene]hydrazinyl]-2-pentan-3-yl-1,3-oxazole-4-carbonitrile (CID 4700398) is 5-[2-[(2-fluorophenyl)methylidene]hydrazinyl]-2-pentan-3-yl-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[2-[(2-fluorophenyl)methylidene]hydrazinyl]-2-pentan-3-yl-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-[2-[(2-fluorophenyl)methylidene]hydrazinyl]-2-pentan-3-yl-1,3-oxazole-4-carbonitrile is CCC(CC)c1nc(C#N)c(NN=Cc2ccccc2F)o1.
What is the InChIKey of 5-[2-[(2-fluorophenyl)methylidene]hydrazinyl]-2-pentan-3-yl-1,3-oxazole-4-carbonitrile?
The InChIKey is OHTDVHRUVKGFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4O/c1-3-11(4-2)15-20-14(9-18)16(22-15)21-19-10-12-7-5-6-8-13(12)17/h5-8,10-11,21H,3-4H2,1-2H3.
What are the key properties of 5-[2-[(2-fluorophenyl)methylidene]hydrazinyl]-2-pentan-3-yl-1,3-oxazole-4-carbonitrile?
5-[2-[(2-fluorophenyl)methylidene]hydrazinyl]-2-pentan-3-yl-1,3-oxazole-4-carbonitrile has a molecular weight of 300.34 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2-fluorophenyl)methylidene]hydrazinyl]-2-pentan-3-yl-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 4700398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).