(1S)-1-(4-methoxyphenyl)-N-(1H-pyrazol-5-ylmethyl)ethanamine

C13H17N3O — CID 81370559

IUPAC(1S)-1-(4-methoxyphenyl)-N-(1H-pyrazol-5-ylmethyl)ethanamine
SMILESCOc1ccc([C@H](C)NCc2ccn[nH]2)cc1
InChIInChI=1S/C13H17N3O/c1-10(14-9-12-7-8-15-16-12)11-3-5-13(17-2)6-4-11/h3-8,10,14H,9H2,1-2H3,(H,15,16)/t10-/m0/s1
InChIKeyLVMDGWKOBDEPCO-JTQLQIEISA-N
MW231.30 g/mol
LogP2.27
Rot. Bonds5

About (1S)-1-(4-methoxyphenyl)-N-(1H-pyrazol-5-ylmethyl)ethanamine

(1S)-1-(4-methoxyphenyl)-N-(1H-pyrazol-5-ylmethyl)ethanamine (PubChem CID 81370559) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is (1S)-1-(4-methoxyphenyl)-N-(1H-pyrazol-5-ylmethyl)ethanamine.

Molecular Properties

Compound Name(1S)-1-(4-methoxyphenyl)-N-(1H-pyrazol-5-ylmethyl)ethanamine
PubChem CID81370559
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name(1S)-1-(4-methoxyphenyl)-N-(1H-pyrazol-5-ylmethyl)ethanamine
SMILESCOc1ccc([C@H](C)NCc2ccn[nH]2)cc1
InChIInChI=1S/C13H17N3O/c1-10(14-9-12-7-8-15-16-12)11-3-5-13(17-2)6-4-11/h3-8,10,14H,9H2,1-2H3,(H,15,16)/t10-/m0/s1
InChIKeyLVMDGWKOBDEPCO-JTQLQIEISA-N
XLogP2.27
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-(2-bromo-4-methoxyphenyl)-N-(1H-pyrazol-5-ylmethyl)ethanamine
CID 99820499
2-methoxy-4-[1-(1H-pyrazol-5-ylmethylamino)ethyl]phenol
CID 61284476
1-(4-methoxyphenyl)-N-[(2-methyl-1H-imidazol-5-yl)methyl]ethanamine
CID 63001836
1-(4-methoxyphenyl)-N-[1-(1H-pyrazol-5-yl)ethyl]ethanamine
CID 66242814
1-(3-methoxy-4-phenylmethoxyphenyl)-N-(1H-pyrazol-5-ylmethyl)ethanamine
CID 119110162
N-[(2-ethylpyrazol-3-yl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 115762173
5-[1-(4-methoxyphenyl)ethyl]-1H-pyrazole
CID 174830432
1-[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-(1H-pyrazol-5-ylmethyl)urea
CID 94177078
2-(3-methoxyphenyl)-2-(1H-pyrazol-5-ylmethylamino)ethanol
CID 111467784
1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111640765
(1R)-1-(4-methoxyphenyl)-N-[(2-methyltetrazol-5-yl)methyl]ethanamine
CID 107042566
methyl 5-[[1-(4-methoxyphenyl)ethylamino]methyl]-1H-pyrrole-2-carboxylate
CID 79406170

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-methoxyphenyl)-N-(1H-pyrazol-5-ylmethyl)ethanamine?
The IUPAC name of (1S)-1-(4-methoxyphenyl)-N-(1H-pyrazol-5-ylmethyl)ethanamine (CID 81370559) is (1S)-1-(4-methoxyphenyl)-N-(1H-pyrazol-5-ylmethyl)ethanamine.
What is the SMILES notation for (1S)-1-(4-methoxyphenyl)-N-(1H-pyrazol-5-ylmethyl)ethanamine?
The canonical SMILES for (1S)-1-(4-methoxyphenyl)-N-(1H-pyrazol-5-ylmethyl)ethanamine is COc1ccc([C@H](C)NCc2ccn[nH]2)cc1.
What is the InChIKey of (1S)-1-(4-methoxyphenyl)-N-(1H-pyrazol-5-ylmethyl)ethanamine?
The InChIKey is LVMDGWKOBDEPCO-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17N3O/c1-10(14-9-12-7-8-15-16-12)11-3-5-13(17-2)6-4-11/h3-8,10,14H,9H2,1-2H3,(H,15,16)/t10-/m0/s1.
What are the key properties of (1S)-1-(4-methoxyphenyl)-N-(1H-pyrazol-5-ylmethyl)ethanamine?
(1S)-1-(4-methoxyphenyl)-N-(1H-pyrazol-5-ylmethyl)ethanamine has a molecular weight of 231.30 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-methoxyphenyl)-N-(1H-pyrazol-5-ylmethyl)ethanamine is sourced from PubChem (CID 81370559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).