N-[[3-(1-ethyl-5-methylpyrazol-4-yl)-4-fluorophenyl]methyl]propan-1-amine

C16H22FN3 — CID 66099118

IUPACN-[[3-(1-ethyl-5-methylpyrazol-4-yl)-4-fluorophenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(F)c(-c2cnn(CC)c2C)c1
InChIInChI=1S/C16H22FN3/c1-4-8-18-10-13-6-7-16(17)14(9-13)15-11-19-20(5-2)12(15)3/h6-7,9,11,18H,4-5,8,10H2,1-3H3
InChIKeyFFICLPJREXUCMF-UHFFFAOYSA-N
MW275.37 g/mol
LogP3.52
Rot. Bonds6

About N-[[3-(1-ethyl-5-methylpyrazol-4-yl)-4-fluorophenyl]methyl]propan-1-amine

N-[[3-(1-ethyl-5-methylpyrazol-4-yl)-4-fluorophenyl]methyl]propan-1-amine (PubChem CID 66099118) has the molecular formula C16H22FN3 and a molecular weight of 275.37 g/mol. Its IUPAC name is N-[[3-(1-ethyl-5-methylpyrazol-4-yl)-4-fluorophenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-(1-ethyl-5-methylpyrazol-4-yl)-4-fluorophenyl]methyl]propan-1-amine
PubChem CID66099118
Molecular FormulaC16H22FN3
Molecular Weight275.37 g/mol
Exact Mass275.18
IUPAC NameN-[[3-(1-ethyl-5-methylpyrazol-4-yl)-4-fluorophenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(F)c(-c2cnn(CC)c2C)c1
InChIInChI=1S/C16H22FN3/c1-4-8-18-10-13-6-7-16(17)14(9-13)15-11-19-20(5-2)12(15)3/h6-7,9,11,18H,4-5,8,10H2,1-3H3
InChIKeyFFICLPJREXUCMF-UHFFFAOYSA-N
XLogP3.52
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 53.52
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-[[4-fluoro-3-(5-methyl-1-propylpyrazol-4-yl)phenyl]methyl]ethanamine
CID 66099332
N-[[4-methyl-3-(5-methyl-1-propylpyrazol-4-yl)phenyl]methyl]propan-1-amine
CID 105410082
N-[[3-[1-(difluoromethyl)pyrazol-4-yl]-4-fluorophenyl]methyl]propan-1-amine
CID 171392311
N-[[4-fluoro-3-(2,4,6-trimethylphenyl)phenyl]methyl]propan-1-amine
CID 63425094
N-[[3-(2-ethylpyrazol-3-yl)-4-methylphenyl]methyl]propan-1-amine
CID 105408843
N-[[4-(2,5-difluorophenyl)-3-fluorophenyl]methyl]propan-1-amine
CID 81446655
N-[[4-fluoro-3-(3-methylthiophen-2-yl)phenyl]methyl]propan-1-amine
CID 79991631
N-[[4-(1-ethylpyrazol-4-yl)-3-fluorophenyl]methyl]propan-1-amine
CID 81448151
N-[[4-fluoro-3-(1H-pyrrol-2-yl)phenyl]methyl]propan-1-amine
CID 103341605
N-[[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]methyl]propan-1-amine
CID 105408556
N-[[3-fluoro-4-(4-fluoro-3-methylphenyl)phenyl]methyl]propan-1-amine
CID 81447730
N-[[3-fluoro-4-(3-propyltriazol-4-yl)phenyl]methyl]propan-1-amine
CID 114689873

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1-ethyl-5-methylpyrazol-4-yl)-4-fluorophenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-(1-ethyl-5-methylpyrazol-4-yl)-4-fluorophenyl]methyl]propan-1-amine (CID 66099118) is N-[[3-(1-ethyl-5-methylpyrazol-4-yl)-4-fluorophenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-(1-ethyl-5-methylpyrazol-4-yl)-4-fluorophenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-(1-ethyl-5-methylpyrazol-4-yl)-4-fluorophenyl]methyl]propan-1-amine is CCCNCc1ccc(F)c(-c2cnn(CC)c2C)c1.
What is the InChIKey of N-[[3-(1-ethyl-5-methylpyrazol-4-yl)-4-fluorophenyl]methyl]propan-1-amine?
The InChIKey is FFICLPJREXUCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3/c1-4-8-18-10-13-6-7-16(17)14(9-13)15-11-19-20(5-2)12(15)3/h6-7,9,11,18H,4-5,8,10H2,1-3H3.
What are the key properties of N-[[3-(1-ethyl-5-methylpyrazol-4-yl)-4-fluorophenyl]methyl]propan-1-amine?
N-[[3-(1-ethyl-5-methylpyrazol-4-yl)-4-fluorophenyl]methyl]propan-1-amine has a molecular weight of 275.37 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1-ethyl-5-methylpyrazol-4-yl)-4-fluorophenyl]methyl]propan-1-amine is sourced from PubChem (CID 66099118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).