(1S)-1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]ethanamine

C13H17N3O — CID 93342575

IUPAC(1S)-1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]ethanamine
SMILESCOc1ccc([C@H](C)N)cc1Cn1cccn1
InChIInChI=1S/C13H17N3O/c1-10(14)11-4-5-13(17-2)12(8-11)9-16-7-3-6-15-16/h3-8,10H,9,14H2,1-2H3/t10-/m0/s1
InChIKeyFJEZKUSODUTIEB-JTQLQIEISA-N
MW231.30 g/mol
LogP1.96
Rot. Bonds4

About (1S)-1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]ethanamine

(1S)-1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]ethanamine (PubChem CID 93342575) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is (1S)-1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]ethanamine
PubChem CID93342575
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name(1S)-1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]ethanamine
SMILESCOc1ccc([C@H](C)N)cc1Cn1cccn1
InChIInChI=1S/C13H17N3O/c1-10(14)11-4-5-13(17-2)12(8-11)9-16-7-3-6-15-16/h3-8,10H,9,14H2,1-2H3/t10-/m0/s1
InChIKeyFJEZKUSODUTIEB-JTQLQIEISA-N
XLogP1.96
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]ethanamine
CID 54927768
1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-N-(thiophen-2-ylmethyl)ethanamine
CID 71968625
1-[3-[(4-ethylpiperazin-1-yl)methyl]-4-methoxyphenyl]ethanamine
CID 60860556
1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-N-(1,3-thiazol-4-ylmethyl)ethanamine
CID 75427787
S-[2,3-dihydroxy-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]propyl] ethanethioate
CID 170823130
methyl 3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816111
1-[[5-(1-aminoethyl)-2-methoxyphenyl]methyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 79178939
1-[4-methoxy-3-(methylsulfanylmethyl)phenyl]ethanamine
CID 64626883
(1R)-1-(3-ethoxy-4-methoxyphenyl)ethanamine;hydrochloride
CID 171210806
1-(3-ethoxy-4-methoxyphenyl)ethanamine;hydrochloride
CID 22669266
N-[(1S)-1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]ethyl]-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
CID 97020635
5-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598405

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]ethanamine?
The IUPAC name of (1S)-1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]ethanamine (CID 93342575) is (1S)-1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]ethanamine.
What is the SMILES notation for (1S)-1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]ethanamine?
The canonical SMILES for (1S)-1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]ethanamine is COc1ccc([C@H](C)N)cc1Cn1cccn1.
What is the InChIKey of (1S)-1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]ethanamine?
The InChIKey is FJEZKUSODUTIEB-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17N3O/c1-10(14)11-4-5-13(17-2)12(8-11)9-16-7-3-6-15-16/h3-8,10H,9,14H2,1-2H3/t10-/m0/s1.
What are the key properties of (1S)-1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]ethanamine?
(1S)-1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]ethanamine has a molecular weight of 231.30 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]ethanamine is sourced from PubChem (CID 93342575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).