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

C14H16FN5O — CID 59155176

IUPAC4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1-methylpyrazole
SMILESCO[C@H](c1ccc(-c2cnn(C)c2)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C14H16FN5O/c1-20-9-12(8-17-20)10-3-5-11(6-4-10)14(21-2)13(7-15)18-19-16/h3-6,8-9,13-14H,7H2,1-2H3/t13-,14-/m1/s1
InChIKeyKSAHHGJDCOYWOP-ZIAGYGMSSA-N
MW289.31 g/mol
LogP3.42
Rot. Bonds6

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

4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1-methylpyrazole (PubChem CID 59155176) has the molecular formula C14H16FN5O and a molecular weight of 289.31 g/mol. Its IUPAC name is 4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1-methylpyrazole.

Molecular Properties

Compound Name4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1-methylpyrazole
PubChem CID59155176
Molecular FormulaC14H16FN5O
Molecular Weight289.31 g/mol
Exact Mass289.13
IUPAC Name4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1-methylpyrazole
SMILESCO[C@H](c1ccc(-c2cnn(C)c2)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C14H16FN5O/c1-20-9-12(8-17-20)10-3-5-11(6-4-10)14(21-2)13(7-15)18-19-16/h3-6,8-9,13-14H,7H2,1-2H3/t13-,14-/m1/s1
InChIKeyKSAHHGJDCOYWOP-ZIAGYGMSSA-N
XLogP3.42
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 53.42
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'}

Analyze 4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1-methylpyrazole with MolForge

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Related Compounds

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(2-Benzyloxy-ethyl)-(1,3-dimethyl-1H-pyrazol-4-ylmethylene)-amine
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US9963444, Example 102
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1-[[(2R,3S)-2-(2,4-difluorophenyl)-3-methyloxiran-2-yl]methyl]pyrazole
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(2S)-2-(2,4-difluorophenyl)-2-[(1R)-1-(1H-pyrazol-1-yl)ethyl]oxirane
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CID 20041503

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1-methylpyrazole?
The IUPAC name of 4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1-methylpyrazole (CID 59155176) is 4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1-methylpyrazole.
What is the SMILES notation for 4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1-methylpyrazole?
The canonical SMILES for 4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1-methylpyrazole is CO[C@H](c1ccc(-c2cnn(C)c2)cc1)[C@@H](CF)N=[N+]=[N-].
What is the InChIKey of 4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1-methylpyrazole?
The InChIKey is KSAHHGJDCOYWOP-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H16FN5O/c1-20-9-12(8-17-20)10-3-5-11(6-4-10)14(21-2)13(7-15)18-19-16/h3-6,8-9,13-14H,7H2,1-2H3/t13-,14-/m1/s1.
What are the key properties of 4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1-methylpyrazole?
4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1-methylpyrazole has a molecular weight of 289.31 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1-methylpyrazole is sourced from PubChem (CID 59155176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).