5-(azidomethyl)-3-[3-fluoro-4-[4-(1,2,4-triazol-1-ylmethyl)pyrazol-1-yl]phenyl]-1,3-oxazolidin-2-one

C16H14FN9O2 — CID 91536880

IUPAC5-(azidomethyl)-3-[3-fluoro-4-[4-(1,2,4-triazol-1-ylmethyl)pyrazol-1-yl]phenyl]-1,3-oxazolidin-2-one
SMILES[N-]=[N+]=NCC1CN(c2ccc(-n3cc(Cn4cncn4)cn3)c(F)c2)C(=O)O1
InChIInChI=1S/C16H14FN9O2/c17-14-3-12(25-8-13(5-20-23-18)28-16(25)27)1-2-15(14)26-7-11(4-21-26)6-24-10-19-9-22-24/h1-4,7,9-10,13H,5-6,8H2
InChIKeyGYEFSLIHFIKJCO-UHFFFAOYSA-N
MW383.35 g/mol
LogP2.29
Rot. Bonds6

About 5-(azidomethyl)-3-[3-fluoro-4-[4-(1,2,4-triazol-1-ylmethyl)pyrazol-1-yl]phenyl]-1,3-oxazolidin-2-one

5-(azidomethyl)-3-[3-fluoro-4-[4-(1,2,4-triazol-1-ylmethyl)pyrazol-1-yl]phenyl]-1,3-oxazolidin-2-one (PubChem CID 91536880) has the molecular formula C16H14FN9O2 and a molecular weight of 383.35 g/mol. Its IUPAC name is 5-(azidomethyl)-3-[3-fluoro-4-[4-(1,2,4-triazol-1-ylmethyl)pyrazol-1-yl]phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name5-(azidomethyl)-3-[3-fluoro-4-[4-(1,2,4-triazol-1-ylmethyl)pyrazol-1-yl]phenyl]-1,3-oxazolidin-2-one
PubChem CID91536880
Molecular FormulaC16H14FN9O2
Molecular Weight383.35 g/mol
Exact Mass383.13
IUPAC Name5-(azidomethyl)-3-[3-fluoro-4-[4-(1,2,4-triazol-1-ylmethyl)pyrazol-1-yl]phenyl]-1,3-oxazolidin-2-one
SMILES[N-]=[N+]=NCC1CN(c2ccc(-n3cc(Cn4cncn4)cn3)c(F)c2)C(=O)O1
InChIInChI=1S/C16H14FN9O2/c17-14-3-12(25-8-13(5-20-23-18)28-16(25)27)1-2-15(14)26-7-11(4-21-26)6-24-10-19-9-22-24/h1-4,7,9-10,13H,5-6,8H2
InChIKeyGYEFSLIHFIKJCO-UHFFFAOYSA-N
XLogP2.29
TPSA126.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.35
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

(5R)-5-(azidomethyl)-3-[3-fluoro-4-[4-(1,2,4-triazol-1-ylmethyl)imidazol-1-yl]phenyl]-1,3-oxazolidin-2-one
CID 25121946
5-(azidomethyl)-3-[3-fluoro-4-[4-(1,2,4-triazol-1-ylmethyl)-1,3-oxazol-2-yl]phenyl]-1,3-oxazolidin-2-one
CID 90854865
5-(azidomethyl)-3-[3-fluoro-4-[4-(imidazol-1-ylmethyl)imidazol-1-yl]phenyl]-1,3-oxazolidin-2-one
CID 86648044
(5R)-5-(azidomethyl)-3-[4-[4-(chloromethyl)imidazol-1-yl]-3-fluorophenyl]-1,3-oxazolidin-2-one
CID 59591365
(5R)-5-(azidomethyl)-3-[4-(4,4-dimethyl-1,4-azasilinan-1-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one
CID 71548966
5-(aminomethyl)-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1,3-oxazolidin-2-one
CID 22943658
(5R)-5-(azidomethyl)-3-[3-fluoro-4-(2-oxo-3-phenylimidazolidin-1-yl)phenyl]-1,3-oxazolidin-2-one
CID 58619742
(5S)-5-(azidomethyl)-3-(3-fluoro-4-indol-1-ylphenyl)-1,3-oxazolidin-2-one
CID 21309535
(5R)-5-(azidomethyl)-3-[3-fluoro-4-(4-oxo-2,3-dihydropyridin-1-yl)phenyl]-1,3-oxazolidin-2-one
CID 58697735
(5R)-5-(azidomethyl)-3-(3-fluoro-4-methylsulfanylphenyl)-1,3-oxazolidin-2-one
CID 59905900
methyl N-[[(5S)-3-[3-fluoro-4-[4-(1,2,4-triazol-1-ylmethyl)triazol-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 25118422
5-(azidomethyl)-3-[3-fluoro-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]phenyl]-1,3-oxazolidin-2-one
CID 139776509

Frequently Asked Questions

What is the IUPAC name of 5-(azidomethyl)-3-[3-fluoro-4-[4-(1,2,4-triazol-1-ylmethyl)pyrazol-1-yl]phenyl]-1,3-oxazolidin-2-one?
The IUPAC name of 5-(azidomethyl)-3-[3-fluoro-4-[4-(1,2,4-triazol-1-ylmethyl)pyrazol-1-yl]phenyl]-1,3-oxazolidin-2-one (CID 91536880) is 5-(azidomethyl)-3-[3-fluoro-4-[4-(1,2,4-triazol-1-ylmethyl)pyrazol-1-yl]phenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 5-(azidomethyl)-3-[3-fluoro-4-[4-(1,2,4-triazol-1-ylmethyl)pyrazol-1-yl]phenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 5-(azidomethyl)-3-[3-fluoro-4-[4-(1,2,4-triazol-1-ylmethyl)pyrazol-1-yl]phenyl]-1,3-oxazolidin-2-one is [N-]=[N+]=NCC1CN(c2ccc(-n3cc(Cn4cncn4)cn3)c(F)c2)C(=O)O1.
What is the InChIKey of 5-(azidomethyl)-3-[3-fluoro-4-[4-(1,2,4-triazol-1-ylmethyl)pyrazol-1-yl]phenyl]-1,3-oxazolidin-2-one?
The InChIKey is GYEFSLIHFIKJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN9O2/c17-14-3-12(25-8-13(5-20-23-18)28-16(25)27)1-2-15(14)26-7-11(4-21-26)6-24-10-19-9-22-24/h1-4,7,9-10,13H,5-6,8H2.
What are the key properties of 5-(azidomethyl)-3-[3-fluoro-4-[4-(1,2,4-triazol-1-ylmethyl)pyrazol-1-yl]phenyl]-1,3-oxazolidin-2-one?
5-(azidomethyl)-3-[3-fluoro-4-[4-(1,2,4-triazol-1-ylmethyl)pyrazol-1-yl]phenyl]-1,3-oxazolidin-2-one has a molecular weight of 383.35 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azidomethyl)-3-[3-fluoro-4-[4-(1,2,4-triazol-1-ylmethyl)pyrazol-1-yl]phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 91536880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).