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

C13H14FN5O — CID 59154880

IUPAC4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1H-pyrazole
SMILESCO[C@H](c1ccc(-c2cn[nH]c2)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C13H14FN5O/c1-20-13(12(6-14)18-19-15)10-4-2-9(3-5-10)11-7-16-17-8-11/h2-5,7-8,12-13H,6H2,1H3,(H,16,17)/t12-,13-/m1/s1
InChIKeyIFUKWKOWCSPGOF-CHWSQXEVSA-N
MW275.29 g/mol
LogP3.41
Rot. Bonds6

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

4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1H-pyrazole (PubChem CID 59154880) has the molecular formula C13H14FN5O and a molecular weight of 275.29 g/mol. Its IUPAC name is 4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1H-pyrazole.

Molecular Properties

Compound Name4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1H-pyrazole
PubChem CID59154880
Molecular FormulaC13H14FN5O
Molecular Weight275.29 g/mol
Exact Mass275.12
IUPAC Name4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1H-pyrazole
SMILESCO[C@H](c1ccc(-c2cn[nH]c2)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C13H14FN5O/c1-20-13(12(6-14)18-19-15)10-4-2-9(3-5-10)11-7-16-17-8-11/h2-5,7-8,12-13H,6H2,1H3,(H,16,17)/t12-,13-/m1/s1
InChIKeyIFUKWKOWCSPGOF-CHWSQXEVSA-N
XLogP3.41
TPSA86.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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]-1H-pyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1H-pyrazole?
The IUPAC name of 4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1H-pyrazole (CID 59154880) is 4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1H-pyrazole.
What is the SMILES notation for 4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1H-pyrazole?
The canonical SMILES for 4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1H-pyrazole is CO[C@H](c1ccc(-c2cn[nH]c2)cc1)[C@@H](CF)N=[N+]=[N-].
What is the InChIKey of 4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1H-pyrazole?
The InChIKey is IFUKWKOWCSPGOF-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H14FN5O/c1-20-13(12(6-14)18-19-15)10-4-2-9(3-5-10)11-7-16-17-8-11/h2-5,7-8,12-13H,6H2,1H3,(H,16,17)/t12-,13-/m1/s1.
What are the key properties of 4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1H-pyrazole?
4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1H-pyrazole has a molecular weight of 275.29 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1H-pyrazole is sourced from PubChem (CID 59154880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).