N-[(1-ethyl-5-fluoropyrazol-4-yl)methyl]-2-phenylethanamine

C14H18FN3 — CID 122165910

IUPACN-[(1-ethyl-5-fluoropyrazol-4-yl)methyl]-2-phenylethanamine
SMILESCCn1ncc(CNCCc2ccccc2)c1F
InChIInChI=1S/C14H18FN3/c1-2-18-14(15)13(11-17-18)10-16-9-8-12-6-4-3-5-7-12/h3-7,11,16H,2,8-10H2,1H3
InChIKeyXFCCWVNOGZJLCD-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.37
Rot. Bonds6

About N-[(1-ethyl-5-fluoropyrazol-4-yl)methyl]-2-phenylethanamine

N-[(1-ethyl-5-fluoropyrazol-4-yl)methyl]-2-phenylethanamine (PubChem CID 122165910) has the molecular formula C14H18FN3 and a molecular weight of 247.32 g/mol. Its IUPAC name is N-[(1-ethyl-5-fluoropyrazol-4-yl)methyl]-2-phenylethanamine.

Molecular Properties

Compound NameN-[(1-ethyl-5-fluoropyrazol-4-yl)methyl]-2-phenylethanamine
PubChem CID122165910
Molecular FormulaC14H18FN3
Molecular Weight247.32 g/mol
Exact Mass247.15
IUPAC NameN-[(1-ethyl-5-fluoropyrazol-4-yl)methyl]-2-phenylethanamine
SMILESCCn1ncc(CNCCc2ccccc2)c1F
InChIInChI=1S/C14H18FN3/c1-2-18-14(15)13(11-17-18)10-16-9-8-12-6-4-3-5-7-12/h3-7,11,16H,2,8-10H2,1H3
InChIKeyXFCCWVNOGZJLCD-UHFFFAOYSA-N
XLogP2.37
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 ≤ 52.37
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-ethyl-5-fluoropyrazol-4-yl)methyl]-1-(2-ethylpyrazol-3-yl)methanamine
CID 122169168
1-(1,5-dimethylpyrazol-4-yl)-N-[(1-ethyl-5-fluoropyrazol-4-yl)methyl]methanamine
CID 122169167
N-[(1-ethyl-5-fluoropyrazol-4-yl)methyl]-1-(1-ethyl-3-methylpyrazol-4-yl)methanamine
CID 122169172
N-[[5-methyl-1-(3-phenylpropyl)pyrazol-4-yl]methyl]ethanamine
CID 63266059
2-(3,4-dimethoxyphenyl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]ethanamine
CID 19619312
N-[(1-methylpyrazol-4-yl)methyl]-2-phenylethanamine;hydrochloride
CID 126966836
(1-ethyl-5-fluoropyrazol-4-yl)methanamine
CID 115011510
N-[(1-ethyl-5-fluoropyrazol-4-yl)methyl]-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanamine
CID 122169190
N-[(1-ethyl-5-fluoropyrazol-4-yl)methyl]-1-(3-methyl-1-propylpyrazol-4-yl)methanamine;hydrochloride
CID 126967612
2-phenyl-N-[(1-propylpyrazol-4-yl)methyl]ethanamine;hydrochloride
CID 126966390
N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-(4-fluorophenyl)methanamine
CID 19618954
N-benzyl-2-(4-propylphenyl)ethanamine
CID 68807440

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethyl-5-fluoropyrazol-4-yl)methyl]-2-phenylethanamine?
The IUPAC name of N-[(1-ethyl-5-fluoropyrazol-4-yl)methyl]-2-phenylethanamine (CID 122165910) is N-[(1-ethyl-5-fluoropyrazol-4-yl)methyl]-2-phenylethanamine.
What is the SMILES notation for N-[(1-ethyl-5-fluoropyrazol-4-yl)methyl]-2-phenylethanamine?
The canonical SMILES for N-[(1-ethyl-5-fluoropyrazol-4-yl)methyl]-2-phenylethanamine is CCn1ncc(CNCCc2ccccc2)c1F.
What is the InChIKey of N-[(1-ethyl-5-fluoropyrazol-4-yl)methyl]-2-phenylethanamine?
The InChIKey is XFCCWVNOGZJLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3/c1-2-18-14(15)13(11-17-18)10-16-9-8-12-6-4-3-5-7-12/h3-7,11,16H,2,8-10H2,1H3.
What are the key properties of N-[(1-ethyl-5-fluoropyrazol-4-yl)methyl]-2-phenylethanamine?
N-[(1-ethyl-5-fluoropyrazol-4-yl)methyl]-2-phenylethanamine has a molecular weight of 247.32 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethyl-5-fluoropyrazol-4-yl)methyl]-2-phenylethanamine is sourced from PubChem (CID 122165910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).