ethyl 3-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]propanoate

C12H17N3O3 — CID 76930231

IUPACethyl 3-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]propanoate
SMILESCCOC(=O)CCNC(=O)C=Cc1ccnn1C
InChIInChI=1S/C12H17N3O3/c1-3-18-12(17)7-8-13-11(16)5-4-10-6-9-14-15(10)2/h4-6,9H,3,7-8H2,1-2H3,(H,13,16)
InChIKeyVCWWDBSYQDSGHZ-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.50
Rot. Bonds6

About ethyl 3-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]propanoate

ethyl 3-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]propanoate (PubChem CID 76930231) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is ethyl 3-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]propanoate
PubChem CID76930231
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Nameethyl 3-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]propanoate
SMILESCCOC(=O)CCNC(=O)C=Cc1ccnn1C
InChIInChI=1S/C12H17N3O3/c1-3-18-12(17)7-8-13-11(16)5-4-10-6-9-14-15(10)2/h4-6,9H,3,7-8H2,1-2H3,(H,13,16)
InChIKeyVCWWDBSYQDSGHZ-UHFFFAOYSA-N
XLogP0.50
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-(2-methylpyrazol-3-yl)prop-2-enoate
CID 77230263
ethyl 3-[(2-methylpyrazol-3-yl)carbamoylamino]propanoate
CID 108813860
N-methoxy-3-(2-methylpyrazol-3-yl)prop-2-enamide
CID 76915367
(E)-N-(3-hydroxy-4-methoxybutyl)-3-(2-methylpyrazol-3-yl)prop-2-enamide
CID 103877666
ethyl 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoate
CID 47437704
N-(2,3-dihydroxy-2-methylpropyl)-3-(2-methylpyrazol-3-yl)prop-2-enamide
CID 77113854
(E)-N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-(2-methylpyrazol-3-yl)prop-2-enamide
CID 103801130
(E)-N-(2-methoxyethoxy)-3-(2-methylpyrazol-3-yl)prop-2-enamide
CID 79675864
(E)-N-(3-ethyl-2-hydroxypentyl)-3-(2-methylpyrazol-3-yl)prop-2-enamide
CID 103770651
(E)-N-[[4-(hydroxymethyl)phenyl]methyl]-3-(2-methylpyrazol-3-yl)prop-2-enamide
CID 107232707
3-hydroxy-3-methyl-4-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]butanoic acid
CID 77111052
ethyl 2-[cyclopropyl-[3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]acetate
CID 76903596

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]propanoate?
The IUPAC name of ethyl 3-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]propanoate (CID 76930231) is ethyl 3-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]propanoate.
What is the SMILES notation for ethyl 3-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]propanoate?
The canonical SMILES for ethyl 3-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]propanoate is CCOC(=O)CCNC(=O)C=Cc1ccnn1C.
What is the InChIKey of ethyl 3-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]propanoate?
The InChIKey is VCWWDBSYQDSGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-3-18-12(17)7-8-13-11(16)5-4-10-6-9-14-15(10)2/h4-6,9H,3,7-8H2,1-2H3,(H,13,16).
What are the key properties of ethyl 3-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]propanoate?
ethyl 3-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]propanoate has a molecular weight of 251.29 g/mol, XLogP of 0.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]propanoate is sourced from PubChem (CID 76930231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).