methyl 3-[1-(1-phenylpyrazol-4-yl)ethylamino]propanoate

C15H19N3O2 — CID 81471467

IUPACmethyl 3-[1-(1-phenylpyrazol-4-yl)ethylamino]propanoate
SMILESCOC(=O)CCNC(C)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C15H19N3O2/c1-12(16-9-8-15(19)20-2)13-10-17-18(11-13)14-6-4-3-5-7-14/h3-7,10-12,16H,8-9H2,1-2H3
InChIKeyHWPXWXFABBFFIF-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.09
Rot. Bonds6

About methyl 3-[1-(1-phenylpyrazol-4-yl)ethylamino]propanoate

methyl 3-[1-(1-phenylpyrazol-4-yl)ethylamino]propanoate (PubChem CID 81471467) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is methyl 3-[1-(1-phenylpyrazol-4-yl)ethylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-(1-phenylpyrazol-4-yl)ethylamino]propanoate
PubChem CID81471467
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Namemethyl 3-[1-(1-phenylpyrazol-4-yl)ethylamino]propanoate
SMILESCOC(=O)CCNC(C)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C15H19N3O2/c1-12(16-9-8-15(19)20-2)13-10-17-18(11-13)14-6-4-3-5-7-14/h3-7,10-12,16H,8-9H2,1-2H3
InChIKeyHWPXWXFABBFFIF-UHFFFAOYSA-N
XLogP2.09
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(1-phenylpyrazol-4-yl)ethylamino]ethanol
CID 81302041
2-[1-(1-phenylpyrazol-4-yl)ethylamino]acetamide
CID 81470640
N-(2-ethylsulfonylethyl)-1-(1-phenylpyrazol-4-yl)ethanamine
CID 103780937
methyl (3R)-3-amino-3-(1-phenylpyrazol-4-yl)propanoate
CID 29059511
methyl 3-amino-3-(1-phenylpyrazol-4-yl)propanoate
CID 43147874
2-hydroxy-3-[1-(1-phenylpyrazol-4-yl)ethylamino]propanamide
CID 106171896
1-[1-(1-phenylpyrazol-4-yl)ethylamino]pentan-3-ol
CID 115729125
2-[1-(1-phenylpyrazol-4-yl)ethylamino]ethanesulfonamide
CID 81470721
N-methoxy-1-(1-phenylpyrazol-4-yl)ethanamine
CID 82706482
2,2-difluoro-3-[1-(1-phenylpyrazol-4-yl)ethylamino]propan-1-ol
CID 104860544
2-(2-methoxyethylamino)-2-(1-phenylpyrazol-4-yl)acetamide
CID 62541695
1-(1-phenylpyrazol-4-yl)ethylhydrazine
CID 81470645

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(1-phenylpyrazol-4-yl)ethylamino]propanoate?
The IUPAC name of methyl 3-[1-(1-phenylpyrazol-4-yl)ethylamino]propanoate (CID 81471467) is methyl 3-[1-(1-phenylpyrazol-4-yl)ethylamino]propanoate.
What is the SMILES notation for methyl 3-[1-(1-phenylpyrazol-4-yl)ethylamino]propanoate?
The canonical SMILES for methyl 3-[1-(1-phenylpyrazol-4-yl)ethylamino]propanoate is COC(=O)CCNC(C)c1cnn(-c2ccccc2)c1.
What is the InChIKey of methyl 3-[1-(1-phenylpyrazol-4-yl)ethylamino]propanoate?
The InChIKey is HWPXWXFABBFFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-12(16-9-8-15(19)20-2)13-10-17-18(11-13)14-6-4-3-5-7-14/h3-7,10-12,16H,8-9H2,1-2H3.
What are the key properties of methyl 3-[1-(1-phenylpyrazol-4-yl)ethylamino]propanoate?
methyl 3-[1-(1-phenylpyrazol-4-yl)ethylamino]propanoate has a molecular weight of 273.34 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(1-phenylpyrazol-4-yl)ethylamino]propanoate is sourced from PubChem (CID 81471467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).