N-[(1-ethyl-5-fluoro-3-methylpyrazol-4-yl)methyl]-2-(3-methoxyphenyl)ethanamine;hydrochloride

C16H23ClFN3O — CID 126966531

IUPACN-[(1-ethyl-5-fluoro-3-methylpyrazol-4-yl)methyl]-2-(3-methoxyphenyl)ethanamine;hydrochloride
SMILESCCn1nc(C)c(CNCCc2cccc(OC)c2)c1F.Cl
InChIInChI=1S/C16H22FN3O.ClH/c1-4-20-16(17)15(12(2)19-20)11-18-9-8-13-6-5-7-14(10-13)21-3;/h5-7,10,18H,4,8-9,11H2,1-3H3;1H
InChIKeyPPHVWZHGKKXHKI-UHFFFAOYSA-N
MW327.83 g/mol
LogP3.11
Rot. Bonds7

About N-[(1-ethyl-5-fluoro-3-methylpyrazol-4-yl)methyl]-2-(3-methoxyphenyl)ethanamine;hydrochloride

N-[(1-ethyl-5-fluoro-3-methylpyrazol-4-yl)methyl]-2-(3-methoxyphenyl)ethanamine;hydrochloride (PubChem CID 126966531) has the molecular formula C16H23ClFN3O and a molecular weight of 327.83 g/mol. Its IUPAC name is N-[(1-ethyl-5-fluoro-3-methylpyrazol-4-yl)methyl]-2-(3-methoxyphenyl)ethanamine;hydrochloride.

Molecular Properties

Compound NameN-[(1-ethyl-5-fluoro-3-methylpyrazol-4-yl)methyl]-2-(3-methoxyphenyl)ethanamine;hydrochloride
PubChem CID126966531
Molecular FormulaC16H23ClFN3O
Molecular Weight327.83 g/mol
Exact Mass327.15
IUPAC NameN-[(1-ethyl-5-fluoro-3-methylpyrazol-4-yl)methyl]-2-(3-methoxyphenyl)ethanamine;hydrochloride
SMILESCCn1nc(C)c(CNCCc2cccc(OC)c2)c1F.Cl
InChIInChI=1S/C16H22FN3O.ClH/c1-4-20-16(17)15(12(2)19-20)11-18-9-8-13-6-5-7-14(10-13)21-3;/h5-7,10,18H,4,8-9,11H2,1-3H3;1H
InChIKeyPPHVWZHGKKXHKI-UHFFFAOYSA-N
XLogP3.11
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.83
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]methyl]-2-(4-chlorophenyl)ethanamine
CID 47009005
N-[(2-chloro-6-fluorophenyl)methyl]-2-(3-methoxyphenyl)ethanamine
CID 39402896
N-[(3-methoxyphenyl)methyl]-2-(3-methylphenyl)ethanamine
CID 62315348
N-[(3-methoxyphenyl)methyl]-2-phenylethanamine;hydrochloride
CID 52916342
2-(3-methoxyphenyl)-N-[(2-propylpyrazol-3-yl)methyl]ethanamine;hydrochloride
CID 126966945
3-fluoro-5-[[2-(3-methoxyphenyl)ethylamino]methyl]phenol
CID 104878638
2-(3,5-difluorophenyl)-N-[(3-methoxyphenyl)methyl]ethanamine
CID 62315705
2-(3-methoxyphenyl)-N-[(2-methylphenyl)methyl]ethanamine
CID 39357471
N-[(2-ethylphenyl)methyl]-2-(3-methoxyphenyl)ethanamine
CID 107850248
2-(3-methoxyphenyl)-N-[(5-methyl-3-pyridinyl)methyl]ethanamine
CID 107852234
2-[4-[[2-(3-fluorophenyl)ethylamino]methyl]-3,5-dimethylpyrazol-1-yl]ethanol
CID 110905557
2-(3-methoxyphenyl)-N-[(2-methylpyrazol-3-yl)methyl]ethanamine
CID 25248276

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethyl-5-fluoro-3-methylpyrazol-4-yl)methyl]-2-(3-methoxyphenyl)ethanamine;hydrochloride?
The IUPAC name of N-[(1-ethyl-5-fluoro-3-methylpyrazol-4-yl)methyl]-2-(3-methoxyphenyl)ethanamine;hydrochloride (CID 126966531) is N-[(1-ethyl-5-fluoro-3-methylpyrazol-4-yl)methyl]-2-(3-methoxyphenyl)ethanamine;hydrochloride.
What is the SMILES notation for N-[(1-ethyl-5-fluoro-3-methylpyrazol-4-yl)methyl]-2-(3-methoxyphenyl)ethanamine;hydrochloride?
The canonical SMILES for N-[(1-ethyl-5-fluoro-3-methylpyrazol-4-yl)methyl]-2-(3-methoxyphenyl)ethanamine;hydrochloride is CCn1nc(C)c(CNCCc2cccc(OC)c2)c1F.Cl.
What is the InChIKey of N-[(1-ethyl-5-fluoro-3-methylpyrazol-4-yl)methyl]-2-(3-methoxyphenyl)ethanamine;hydrochloride?
The InChIKey is PPHVWZHGKKXHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O.ClH/c1-4-20-16(17)15(12(2)19-20)11-18-9-8-13-6-5-7-14(10-13)21-3;/h5-7,10,18H,4,8-9,11H2,1-3H3;1H.
What are the key properties of N-[(1-ethyl-5-fluoro-3-methylpyrazol-4-yl)methyl]-2-(3-methoxyphenyl)ethanamine;hydrochloride?
N-[(1-ethyl-5-fluoro-3-methylpyrazol-4-yl)methyl]-2-(3-methoxyphenyl)ethanamine;hydrochloride has a molecular weight of 327.83 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethyl-5-fluoro-3-methylpyrazol-4-yl)methyl]-2-(3-methoxyphenyl)ethanamine;hydrochloride is sourced from PubChem (CID 126966531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).