5-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid

C15H19N3O3 — CID 104891434

IUPAC5-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCOc1cccc([C@H](C)NCc2c(C(=O)O)cnn2C)c1
InChIInChI=1S/C15H19N3O3/c1-10(11-5-4-6-12(7-11)21-3)16-9-14-13(15(19)20)8-17-18(14)2/h4-8,10,16H,9H2,1-3H3,(H,19,20)/t10-/m0/s1
InChIKeyOMHKAGYNYLGZKF-JTQLQIEISA-N
MW289.34 g/mol
LogP1.98
Rot. Bonds6

About 5-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid

5-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 104891434) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is 5-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID104891434
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Name5-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCOc1cccc([C@H](C)NCc2c(C(=O)O)cnn2C)c1
InChIInChI=1S/C15H19N3O3/c1-10(11-5-4-6-12(7-11)21-3)16-9-14-13(15(19)20)8-17-18(14)2/h4-8,10,16H,9H2,1-3H3,(H,19,20)/t10-/m0/s1
InChIKeyOMHKAGYNYLGZKF-JTQLQIEISA-N
XLogP1.98
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 104891430
5-[[1-(3-fluorophenyl)ethylamino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630989
5-[[[(1R)-1-(2-methoxyphenyl)ethyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 104891443
2-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]furan-3-carboxylic acid
CID 103258081
5-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 103258045
4-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]benzoic acid
CID 81354482
5-[(2,4-dimethoxyanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630563
1-(3-methoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
CID 60945948
(1S)-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81372922
1-methyl-5-[(2-phenylpropylamino)methyl]pyrazole-4-carboxylic acid
CID 116631545
4-[1-(3-methoxyphenyl)ethylamino]butanoic acid
CID 54920471
4-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103258113

Frequently Asked Questions

What is the IUPAC name of 5-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid (CID 104891434) is 5-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid is COc1cccc([C@H](C)NCc2c(C(=O)O)cnn2C)c1.
What is the InChIKey of 5-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is OMHKAGYNYLGZKF-JTQLQIEISA-N. The full InChI is InChI=1S/C15H19N3O3/c1-10(11-5-4-6-12(7-11)21-3)16-9-14-13(15(19)20)8-17-18(14)2/h4-8,10,16H,9H2,1-3H3,(H,19,20)/t10-/m0/s1.
What are the key properties of 5-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid?
5-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 289.34 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 104891434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).