1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]pyrazole

C13H14FN5O — CID 59154899

IUPAC1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]pyrazole
SMILESCO[C@H](c1ccc(-n2cccn2)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C13H14FN5O/c1-20-13(12(9-14)17-18-15)10-3-5-11(6-4-10)19-8-2-7-16-19/h2-8,12-13H,9H2,1H3/t12-,13-/m1/s1
InChIKeyGNLYIXITGYIKKZ-CHWSQXEVSA-N
MW275.29 g/mol
LogP3.21
Rot. Bonds6

About 1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]pyrazole

1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]pyrazole (PubChem CID 59154899) has the molecular formula C13H14FN5O and a molecular weight of 275.29 g/mol. Its IUPAC name is 1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]pyrazole.

Molecular Properties

Compound Name1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]pyrazole
PubChem CID59154899
Molecular FormulaC13H14FN5O
Molecular Weight275.29 g/mol
Exact Mass275.12
IUPAC Name1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]pyrazole
SMILESCO[C@H](c1ccc(-n2cccn2)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C13H14FN5O/c1-20-13(12(9-14)17-18-15)10-3-5-11(6-4-10)19-8-2-7-16-19/h2-8,12-13H,9H2,1H3/t12-,13-/m1/s1
InChIKeyGNLYIXITGYIKKZ-CHWSQXEVSA-N
XLogP3.21
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]pyrazole?
The IUPAC name of 1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]pyrazole (CID 59154899) is 1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]pyrazole.
What is the SMILES notation for 1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]pyrazole?
The canonical SMILES for 1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]pyrazole is CO[C@H](c1ccc(-n2cccn2)cc1)[C@@H](CF)N=[N+]=[N-].
What is the InChIKey of 1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]pyrazole?
The InChIKey is GNLYIXITGYIKKZ-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H14FN5O/c1-20-13(12(9-14)17-18-15)10-3-5-11(6-4-10)19-8-2-7-16-19/h2-8,12-13H,9H2,1H3/t12-,13-/m1/s1.
What are the key properties of 1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]pyrazole?
1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]pyrazole has a molecular weight of 275.29 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]pyrazole is sourced from PubChem (CID 59154899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).