methyl 5-(azidomethyl)-3-(3-cyano-4-fluorophenyl)-2H-1,2-oxazole-5-carboxylate

C13H10FN5O3 — CID 57023863

IUPACmethyl 5-(azidomethyl)-3-(3-cyano-4-fluorophenyl)-2H-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1(CN=[N+]=[N-])C=C(c2ccc(F)c(C#N)c2)NO1
InChIInChI=1S/C13H10FN5O3/c1-21-12(20)13(7-17-19-16)5-11(18-22-13)8-2-3-10(14)9(4-8)6-15/h2-5,18H,7H2,1H3
InChIKeyPFCKPKJFGRCADH-UHFFFAOYSA-N
MW303.25 g/mol
LogP1.80
Rot. Bonds4

About methyl 5-(azidomethyl)-3-(3-cyano-4-fluorophenyl)-2H-1,2-oxazole-5-carboxylate

methyl 5-(azidomethyl)-3-(3-cyano-4-fluorophenyl)-2H-1,2-oxazole-5-carboxylate (PubChem CID 57023863) has the molecular formula C13H10FN5O3 and a molecular weight of 303.25 g/mol. Its IUPAC name is methyl 5-(azidomethyl)-3-(3-cyano-4-fluorophenyl)-2H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 5-(azidomethyl)-3-(3-cyano-4-fluorophenyl)-2H-1,2-oxazole-5-carboxylate
PubChem CID57023863
Molecular FormulaC13H10FN5O3
Molecular Weight303.25 g/mol
Exact Mass303.08
IUPAC Namemethyl 5-(azidomethyl)-3-(3-cyano-4-fluorophenyl)-2H-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1(CN=[N+]=[N-])C=C(c2ccc(F)c(C#N)c2)NO1
InChIInChI=1S/C13H10FN5O3/c1-21-12(20)13(7-17-19-16)5-11(18-22-13)8-2-3-10(14)9(4-8)6-15/h2-5,18H,7H2,1H3
InChIKeyPFCKPKJFGRCADH-UHFFFAOYSA-N
XLogP1.80
TPSA120.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.25
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(3-cyano-4-fluorophenyl)-5-(methanesulfonamidomethyl)-2H-1,2-oxazole-5-carboxylate
CID 57255573
3-(3-cyano-4-fluorophenyl)-5-methyl-2H-1,2-oxazole-5-carboxylic acid
CID 91203426
methyl 5-(aminomethyl)-3-(3-cyano-4-fluorophenyl)-2H-1,2-oxazole-5-carboxylate
CID 91396195
Methyl 3-(3-cyanophenyl)-4-methyl-2,5-dihydro-1,2-oxazole-5-carboxylate
CID 57076786

Frequently Asked Questions

What is the IUPAC name of methyl 5-(azidomethyl)-3-(3-cyano-4-fluorophenyl)-2H-1,2-oxazole-5-carboxylate?
The IUPAC name of methyl 5-(azidomethyl)-3-(3-cyano-4-fluorophenyl)-2H-1,2-oxazole-5-carboxylate (CID 57023863) is methyl 5-(azidomethyl)-3-(3-cyano-4-fluorophenyl)-2H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for methyl 5-(azidomethyl)-3-(3-cyano-4-fluorophenyl)-2H-1,2-oxazole-5-carboxylate?
The canonical SMILES for methyl 5-(azidomethyl)-3-(3-cyano-4-fluorophenyl)-2H-1,2-oxazole-5-carboxylate is COC(=O)C1(CN=[N+]=[N-])C=C(c2ccc(F)c(C#N)c2)NO1.
What is the InChIKey of methyl 5-(azidomethyl)-3-(3-cyano-4-fluorophenyl)-2H-1,2-oxazole-5-carboxylate?
The InChIKey is PFCKPKJFGRCADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN5O3/c1-21-12(20)13(7-17-19-16)5-11(18-22-13)8-2-3-10(14)9(4-8)6-15/h2-5,18H,7H2,1H3.
What are the key properties of methyl 5-(azidomethyl)-3-(3-cyano-4-fluorophenyl)-2H-1,2-oxazole-5-carboxylate?
methyl 5-(azidomethyl)-3-(3-cyano-4-fluorophenyl)-2H-1,2-oxazole-5-carboxylate has a molecular weight of 303.25 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(azidomethyl)-3-(3-cyano-4-fluorophenyl)-2H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 57023863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).