3-fluoro-N-[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]propan-1-amine

C14H18FN3 — CID 99776687

IUPAC3-fluoro-N-[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]propan-1-amine
SMILESC[C@H](NCCCF)c1cccc(-n2cccn2)c1
InChIInChI=1S/C14H18FN3/c1-12(16-8-3-7-15)13-5-2-6-14(11-13)18-10-4-9-17-18/h2,4-6,9-12,16H,3,7-8H2,1H3/t12-/m0/s1
InChIKeyILLNCNLBJCQCJU-LBPRGKRZSA-N
MW247.32 g/mol
LogP2.88
Rot. Bonds6

About 3-fluoro-N-[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]propan-1-amine

3-fluoro-N-[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]propan-1-amine (PubChem CID 99776687) has the molecular formula C14H18FN3 and a molecular weight of 247.32 g/mol. Its IUPAC name is 3-fluoro-N-[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]propan-1-amine.

Molecular Properties

Compound Name3-fluoro-N-[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]propan-1-amine
PubChem CID99776687
Molecular FormulaC14H18FN3
Molecular Weight247.32 g/mol
Exact Mass247.15
IUPAC Name3-fluoro-N-[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]propan-1-amine
SMILESC[C@H](NCCCF)c1cccc(-n2cccn2)c1
InChIInChI=1S/C14H18FN3/c1-12(16-8-3-7-15)13-5-2-6-14(11-13)18-10-4-9-17-18/h2,4-6,9-12,16H,3,7-8H2,1H3/t12-/m0/s1
InChIKeyILLNCNLBJCQCJU-LBPRGKRZSA-N
XLogP2.88
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3-pyrazol-1-ylphenyl)ethyl]propan-1-amine
CID 79170432
N-methyl-1-(3-pyrazol-1-ylphenyl)ethanamine
CID 16640542
N-[1-(3-pyrazol-1-ylphenyl)ethyl]acetamide
CID 175743985
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(3-pyrazol-1-ylphenyl)ethanamine
CID 75442926
N-[1-(3-pyrazol-1-ylphenyl)ethyl]propane-1-sulfonamide
CID 71985562
1-methyl-5-[[1-(3-pyrazol-1-ylphenyl)ethylamino]methyl]pyridin-2-one
CID 166364494
N-[1-(3-bromophenyl)ethyl]-3-pyrazol-1-ylaniline
CID 43740009
3-cyano-N-[1-(3-pyrazol-1-ylphenyl)ethyl]propane-1-sulfonamide
CID 71985561
(1S)-N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-(3-pyrazol-1-ylphenyl)ethanamine
CID 97334226
3-amino-2-methyl-N-[1-(3-pyrazol-1-ylphenyl)ethyl]butanamide
CID 120501001
(2R)-2-methylsulfanyl-N-[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]propanamide
CID 95933671
N-[(1R)-1-(3-pyrazol-1-ylphenyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-amine
CID 99702183

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]propan-1-amine?
The IUPAC name of 3-fluoro-N-[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]propan-1-amine (CID 99776687) is 3-fluoro-N-[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]propan-1-amine.
What is the SMILES notation for 3-fluoro-N-[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]propan-1-amine?
The canonical SMILES for 3-fluoro-N-[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]propan-1-amine is C[C@H](NCCCF)c1cccc(-n2cccn2)c1.
What is the InChIKey of 3-fluoro-N-[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]propan-1-amine?
The InChIKey is ILLNCNLBJCQCJU-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18FN3/c1-12(16-8-3-7-15)13-5-2-6-14(11-13)18-10-4-9-17-18/h2,4-6,9-12,16H,3,7-8H2,1H3/t12-/m0/s1.
What are the key properties of 3-fluoro-N-[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]propan-1-amine?
3-fluoro-N-[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]propan-1-amine has a molecular weight of 247.32 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(1S)-1-(3-pyrazol-1-ylphenyl)ethyl]propan-1-amine is sourced from PubChem (CID 99776687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).