N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-[(2S)-oxolan-2-yl]ethanamine

C16H20FN3O — CID 95592451

IUPACN-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-[(2S)-oxolan-2-yl]ethanamine
SMILESFc1ccc(-c2[nH]ncc2CNCC[C@@H]2CCCO2)cc1
InChIInChI=1S/C16H20FN3O/c17-14-5-3-12(4-6-14)16-13(11-19-20-16)10-18-8-7-15-2-1-9-21-15/h3-6,11,15,18H,1-2,7-10H2,(H,19,20)/t15-/m0/s1
InChIKeyWJAVILKJCVJSKJ-HNNXBMFYSA-N
MW289.35 g/mol
LogP2.87
Rot. Bonds6

About N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-[(2S)-oxolan-2-yl]ethanamine

N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-[(2S)-oxolan-2-yl]ethanamine (PubChem CID 95592451) has the molecular formula C16H20FN3O and a molecular weight of 289.35 g/mol. Its IUPAC name is N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-[(2S)-oxolan-2-yl]ethanamine.

Molecular Properties

Compound NameN-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-[(2S)-oxolan-2-yl]ethanamine
PubChem CID95592451
Molecular FormulaC16H20FN3O
Molecular Weight289.35 g/mol
Exact Mass289.16
IUPAC NameN-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-[(2S)-oxolan-2-yl]ethanamine
SMILESFc1ccc(-c2[nH]ncc2CNCC[C@@H]2CCCO2)cc1
InChIInChI=1S/C16H20FN3O/c17-14-5-3-12(4-6-14)16-13(11-19-20-16)10-18-8-7-15-2-1-9-21-15/h3-6,11,15,18H,1-2,7-10H2,(H,19,20)/t15-/m0/s1
InChIKeyWJAVILKJCVJSKJ-HNNXBMFYSA-N
XLogP2.87
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 40578642
N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 40592688
N-[(2,5-difluorophenyl)methyl]-2-(oxolan-2-yl)ethanamine
CID 54893285
N-[(5-fluoro-2-methylphenyl)methyl]-2-(oxolan-2-yl)ethanamine
CID 115967929
N-[(4-fluoro-2-methylphenyl)methyl]-2-(oxolan-2-yl)ethanamine
CID 62134783
4-fluoro-2-[[2-(oxolan-2-yl)ethylamino]methyl]phenol
CID 103948092
N-[(2-bromo-4-fluorophenyl)methyl]-2-(oxolan-2-yl)ethanamine
CID 60766476
N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]butan-1-amine
CID 4590247
N-[(5-fluoro-2-methylphenyl)methyl]-2-(oxan-2-yl)ethanamine
CID 103992756
N-[(2-chloro-4-fluorophenyl)methyl]-2-(oxan-2-yl)ethanamine
CID 113362834
3-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-1-methyl-1-[3-[(2S)-oxolan-2-yl]propyl]urea
CID 126427974
N-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]-3-(oxolan-2-ylmethoxy)propan-1-amine
CID 75690208

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-[(2S)-oxolan-2-yl]ethanamine?
The IUPAC name of N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-[(2S)-oxolan-2-yl]ethanamine (CID 95592451) is N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-[(2S)-oxolan-2-yl]ethanamine.
What is the SMILES notation for N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-[(2S)-oxolan-2-yl]ethanamine?
The canonical SMILES for N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-[(2S)-oxolan-2-yl]ethanamine is Fc1ccc(-c2[nH]ncc2CNCC[C@@H]2CCCO2)cc1.
What is the InChIKey of N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-[(2S)-oxolan-2-yl]ethanamine?
The InChIKey is WJAVILKJCVJSKJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H20FN3O/c17-14-5-3-12(4-6-14)16-13(11-19-20-16)10-18-8-7-15-2-1-9-21-15/h3-6,11,15,18H,1-2,7-10H2,(H,19,20)/t15-/m0/s1.
What are the key properties of N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-[(2S)-oxolan-2-yl]ethanamine?
N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-[(2S)-oxolan-2-yl]ethanamine has a molecular weight of 289.35 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-[(2S)-oxolan-2-yl]ethanamine is sourced from PubChem (CID 95592451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).