ethyl 3-[[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]methylamino]propanoate

C17H23N3O2 — CID 118177499

IUPACethyl 3-[[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]methylamino]propanoate
SMILESCCOC(=O)CCNCc1cnn(-c2ccccc2C)c1C
InChIInChI=1S/C17H23N3O2/c1-4-22-17(21)9-10-18-11-15-12-19-20(14(15)3)16-8-6-5-7-13(16)2/h5-8,12,18H,4,9-11H2,1-3H3
InChIKeyWZSUPQYMUWRVKL-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.53
Rot. Bonds7

About ethyl 3-[[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]methylamino]propanoate

ethyl 3-[[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]methylamino]propanoate (PubChem CID 118177499) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is ethyl 3-[[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]methylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]methylamino]propanoate
PubChem CID118177499
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Nameethyl 3-[[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]methylamino]propanoate
SMILESCCOC(=O)CCNCc1cnn(-c2ccccc2C)c1C
InChIInChI=1S/C17H23N3O2/c1-4-22-17(21)9-10-18-11-15-12-19-20(14(15)3)16-8-6-5-7-13(16)2/h5-8,12,18H,4,9-11H2,1-3H3
InChIKeyWZSUPQYMUWRVKL-UHFFFAOYSA-N
XLogP2.53
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[(2-fluorophenyl)methylamino]propanoate;hydrochloride
CID 126479427
N-[[5-ethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]ethanamine
CID 66441481
ethyl 3-[(2,5-dimethylphenyl)methylamino]propanoate
CID 23052926
ethyl 3-[(1-ethylindol-3-yl)methylamino]propanoate
CID 65067184
ethyl 2-[[(1S)-1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl]carbamoylamino]acetate
CID 42194625
N-[[1-(2-methylphenyl)-5-propan-2-ylpyrazol-4-yl]methyl]ethanamine
CID 66442086
ethyl 3-[(2-methylquinolin-4-yl)methylamino]propanoate
CID 79235448
N-[[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]methyl]butan-1-amine
CID 82528542
[4-(ethylaminomethyl)piperidin-1-yl]-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]methanone
CID 119644898
ethyl 3-[(1,3-dimethylpyrazol-4-yl)methylamino]propanoate
CID 83089230
N-[2-(ethylamino)ethyl]-5-methyl-1-(2-methylphenyl)pyrazole-4-carboxamide;hydrochloride
CID 119505425
3-[5-amino-1-(2-methylphenyl)pyrazol-4-yl]propanoic acid
CID 115069456

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]methylamino]propanoate?
The IUPAC name of ethyl 3-[[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]methylamino]propanoate (CID 118177499) is ethyl 3-[[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]methylamino]propanoate.
What is the SMILES notation for ethyl 3-[[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]methylamino]propanoate?
The canonical SMILES for ethyl 3-[[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]methylamino]propanoate is CCOC(=O)CCNCc1cnn(-c2ccccc2C)c1C.
What is the InChIKey of ethyl 3-[[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]methylamino]propanoate?
The InChIKey is WZSUPQYMUWRVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-4-22-17(21)9-10-18-11-15-12-19-20(14(15)3)16-8-6-5-7-13(16)2/h5-8,12,18H,4,9-11H2,1-3H3.
What are the key properties of ethyl 3-[[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]methylamino]propanoate?
ethyl 3-[[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]methylamino]propanoate has a molecular weight of 301.39 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]methylamino]propanoate is sourced from PubChem (CID 118177499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).