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

C14H13FN4O — CID 4502081

IUPAC5-[2-[(3-fluorophenyl)methylidene]hydrazinyl]-2-propan-2-yl-1,3-oxazole-4-carbonitrile
SMILESCC(C)c1nc(C#N)c(NN=Cc2cccc(F)c2)o1
InChIInChI=1S/C14H13FN4O/c1-9(2)13-18-12(7-16)14(20-13)19-17-8-10-4-3-5-11(15)6-10/h3-6,8-9,19H,1-2H3
InChIKeyCSEQXMCJYXYUKF-UHFFFAOYSA-N
MW272.28 g/mol
LogP3.25
Rot. Bonds4

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

5-[2-[(3-fluorophenyl)methylidene]hydrazinyl]-2-propan-2-yl-1,3-oxazole-4-carbonitrile (PubChem CID 4502081) has the molecular formula C14H13FN4O and a molecular weight of 272.28 g/mol. Its IUPAC name is 5-[2-[(3-fluorophenyl)methylidene]hydrazinyl]-2-propan-2-yl-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[2-[(3-fluorophenyl)methylidene]hydrazinyl]-2-propan-2-yl-1,3-oxazole-4-carbonitrile
PubChem CID4502081
Molecular FormulaC14H13FN4O
Molecular Weight272.28 g/mol
Exact Mass272.11
IUPAC Name5-[2-[(3-fluorophenyl)methylidene]hydrazinyl]-2-propan-2-yl-1,3-oxazole-4-carbonitrile
SMILESCC(C)c1nc(C#N)c(NN=Cc2cccc(F)c2)o1
InChIInChI=1S/C14H13FN4O/c1-9(2)13-18-12(7-16)14(20-13)19-17-8-10-4-3-5-11(15)6-10/h3-6,8-9,19H,1-2H3
InChIKeyCSEQXMCJYXYUKF-UHFFFAOYSA-N
XLogP3.25
TPSA74.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 53.25
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-[(3-fluorophenyl)methylidene]hydrazinyl]-2-propan-2-yl-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-[2-[(3-fluorophenyl)methylidene]hydrazinyl]-2-propan-2-yl-1,3-oxazole-4-carbonitrile (CID 4502081) is 5-[2-[(3-fluorophenyl)methylidene]hydrazinyl]-2-propan-2-yl-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[2-[(3-fluorophenyl)methylidene]hydrazinyl]-2-propan-2-yl-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-[2-[(3-fluorophenyl)methylidene]hydrazinyl]-2-propan-2-yl-1,3-oxazole-4-carbonitrile is CC(C)c1nc(C#N)c(NN=Cc2cccc(F)c2)o1.
What is the InChIKey of 5-[2-[(3-fluorophenyl)methylidene]hydrazinyl]-2-propan-2-yl-1,3-oxazole-4-carbonitrile?
The InChIKey is CSEQXMCJYXYUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4O/c1-9(2)13-18-12(7-16)14(20-13)19-17-8-10-4-3-5-11(15)6-10/h3-6,8-9,19H,1-2H3.
What are the key properties of 5-[2-[(3-fluorophenyl)methylidene]hydrazinyl]-2-propan-2-yl-1,3-oxazole-4-carbonitrile?
5-[2-[(3-fluorophenyl)methylidene]hydrazinyl]-2-propan-2-yl-1,3-oxazole-4-carbonitrile has a molecular weight of 272.28 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(3-fluorophenyl)methylidene]hydrazinyl]-2-propan-2-yl-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 4502081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).