N-[[3-fluoro-4-(2-methylpyrazol-3-yl)phenyl]methyl]propan-1-amine

C14H18FN3 — CID 81447351

IUPACN-[[3-fluoro-4-(2-methylpyrazol-3-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(-c2ccnn2C)c(F)c1
InChIInChI=1S/C14H18FN3/c1-3-7-16-10-11-4-5-12(13(15)9-11)14-6-8-17-18(14)2/h4-6,8-9,16H,3,7,10H2,1-2H3
InChIKeyBGZRARPHHXHYNK-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.73
Rot. Bonds5

About N-[[3-fluoro-4-(2-methylpyrazol-3-yl)phenyl]methyl]propan-1-amine

N-[[3-fluoro-4-(2-methylpyrazol-3-yl)phenyl]methyl]propan-1-amine (PubChem CID 81447351) has the molecular formula C14H18FN3 and a molecular weight of 247.32 g/mol. Its IUPAC name is N-[[3-fluoro-4-(2-methylpyrazol-3-yl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-fluoro-4-(2-methylpyrazol-3-yl)phenyl]methyl]propan-1-amine
PubChem CID81447351
Molecular FormulaC14H18FN3
Molecular Weight247.32 g/mol
Exact Mass247.15
IUPAC NameN-[[3-fluoro-4-(2-methylpyrazol-3-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(-c2ccnn2C)c(F)c1
InChIInChI=1S/C14H18FN3/c1-3-7-16-10-11-4-5-12(13(15)9-11)14-6-8-17-18(14)2/h4-6,8-9,16H,3,7,10H2,1-2H3
InChIKeyBGZRARPHHXHYNK-UHFFFAOYSA-N
XLogP2.73
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.73
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

[3-fluoro-4-(2-methylpyrazol-3-yl)phenyl]methanamine
CID 81447352
N-[[3-fluoro-4-(3-propyltriazol-4-yl)phenyl]methyl]propan-1-amine
CID 114689873
N-[(3-fluoro-4-imidazo[1,2-a]pyridin-5-ylphenyl)methyl]propan-1-amine
CID 102626421
N-[[4-(1-ethylpyrazol-4-yl)-3-fluorophenyl]methyl]propan-1-amine
CID 81448151
N-[[4-(2,5-difluorophenyl)-3-fluorophenyl]methyl]propan-1-amine
CID 81446655
N-[(3-fluoro-4-pyrazol-1-ylphenyl)methyl]propan-1-amine
CID 43275370
N-[[3-(2-ethylpyrazol-3-yl)-4-methylphenyl]methyl]propan-1-amine
CID 105408843
N-[[3-fluoro-4-(4-fluoro-3-methylphenyl)phenyl]methyl]propan-1-amine
CID 81447730
N-[(3-fluoro-4-thiophen-3-ylphenyl)methyl]propan-1-amine
CID 81447253
N-[[3-fluoro-4-(3-methylphenyl)phenyl]methyl]propan-1-amine
CID 81447432
CID 171637673
CID 171637673
N-[[4-(cyclopenten-1-yl)-3-fluorophenyl]methyl]propan-1-amine
CID 112749809

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-(2-methylpyrazol-3-yl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-fluoro-4-(2-methylpyrazol-3-yl)phenyl]methyl]propan-1-amine (CID 81447351) is N-[[3-fluoro-4-(2-methylpyrazol-3-yl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-fluoro-4-(2-methylpyrazol-3-yl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-fluoro-4-(2-methylpyrazol-3-yl)phenyl]methyl]propan-1-amine is CCCNCc1ccc(-c2ccnn2C)c(F)c1.
What is the InChIKey of N-[[3-fluoro-4-(2-methylpyrazol-3-yl)phenyl]methyl]propan-1-amine?
The InChIKey is BGZRARPHHXHYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3/c1-3-7-16-10-11-4-5-12(13(15)9-11)14-6-8-17-18(14)2/h4-6,8-9,16H,3,7,10H2,1-2H3.
What are the key properties of N-[[3-fluoro-4-(2-methylpyrazol-3-yl)phenyl]methyl]propan-1-amine?
N-[[3-fluoro-4-(2-methylpyrazol-3-yl)phenyl]methyl]propan-1-amine has a molecular weight of 247.32 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-(2-methylpyrazol-3-yl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 81447351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).