1-[(3S)-3-fluoro-4-phenylmethoxybutyl]pyrazole

C14H17FN2O — CID 134462808

IUPAC1-[(3S)-3-fluoro-4-phenylmethoxybutyl]pyrazole
SMILESF[C@@H](CCn1cccn1)COCc1ccccc1
InChIInChI=1S/C14H17FN2O/c15-14(7-10-17-9-4-8-16-17)12-18-11-13-5-2-1-3-6-13/h1-6,8-9,14H,7,10-12H2/t14-/m0/s1
InChIKeyVQQIDAZBXDMELC-AWEZNQCLSA-N
MW248.30 g/mol
LogP2.83
Rot. Bonds7

About 1-[(3S)-3-fluoro-4-phenylmethoxybutyl]pyrazole

1-[(3S)-3-fluoro-4-phenylmethoxybutyl]pyrazole (PubChem CID 134462808) has the molecular formula C14H17FN2O and a molecular weight of 248.30 g/mol. Its IUPAC name is 1-[(3S)-3-fluoro-4-phenylmethoxybutyl]pyrazole.

Molecular Properties

Compound Name1-[(3S)-3-fluoro-4-phenylmethoxybutyl]pyrazole
PubChem CID134462808
Molecular FormulaC14H17FN2O
Molecular Weight248.30 g/mol
Exact Mass248.13
IUPAC Name1-[(3S)-3-fluoro-4-phenylmethoxybutyl]pyrazole
SMILESF[C@@H](CCn1cccn1)COCc1ccccc1
InChIInChI=1S/C14H17FN2O/c15-14(7-10-17-9-4-8-16-17)12-18-11-13-5-2-1-3-6-13/h1-6,8-9,14H,7,10-12H2/t14-/m0/s1
InChIKeyVQQIDAZBXDMELC-AWEZNQCLSA-N
XLogP2.83
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-fluoro-4-phenylmethoxybutyl]pyrazole?
The IUPAC name of 1-[(3S)-3-fluoro-4-phenylmethoxybutyl]pyrazole (CID 134462808) is 1-[(3S)-3-fluoro-4-phenylmethoxybutyl]pyrazole.
What is the SMILES notation for 1-[(3S)-3-fluoro-4-phenylmethoxybutyl]pyrazole?
The canonical SMILES for 1-[(3S)-3-fluoro-4-phenylmethoxybutyl]pyrazole is F[C@@H](CCn1cccn1)COCc1ccccc1.
What is the InChIKey of 1-[(3S)-3-fluoro-4-phenylmethoxybutyl]pyrazole?
The InChIKey is VQQIDAZBXDMELC-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H17FN2O/c15-14(7-10-17-9-4-8-16-17)12-18-11-13-5-2-1-3-6-13/h1-6,8-9,14H,7,10-12H2/t14-/m0/s1.
What are the key properties of 1-[(3S)-3-fluoro-4-phenylmethoxybutyl]pyrazole?
1-[(3S)-3-fluoro-4-phenylmethoxybutyl]pyrazole has a molecular weight of 248.30 g/mol, XLogP of 2.83, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-fluoro-4-phenylmethoxybutyl]pyrazole is sourced from PubChem (CID 134462808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).