methyl (2R)-2-[[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]amino]-3-hydroxypropanoate

C17H19N3O4 — CID 9085094

IUPACmethyl (2R)-2-[[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]amino]-3-hydroxypropanoate
SMILESCOC(=O)[C@@H](CO)NC(=O)/C=C/c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C17H19N3O4/c1-24-17(23)15(12-21)19-16(22)8-7-14-9-18-20(11-14)10-13-5-3-2-4-6-13/h2-9,11,15,21H,10,12H2,1H3,(H,19,22)/b8-7+/t15-/m1/s1
InChIKeyHFFAASPIRZUADW-MVGZEHJDSA-N
MW329.36 g/mol
LogP0.59
Rot. Bonds7

About methyl (2R)-2-[[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]amino]-3-hydroxypropanoate

methyl (2R)-2-[[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]amino]-3-hydroxypropanoate (PubChem CID 9085094) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is methyl (2R)-2-[[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]amino]-3-hydroxypropanoate
PubChem CID9085094
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Namemethyl (2R)-2-[[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]amino]-3-hydroxypropanoate
SMILESCOC(=O)[C@@H](CO)NC(=O)/C=C/c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C17H19N3O4/c1-24-17(23)15(12-21)19-16(22)8-7-14-9-18-20(11-14)10-13-5-3-2-4-6-13/h2-9,11,15,21H,10,12H2,1H3,(H,19,22)/b8-7+/t15-/m1/s1
InChIKeyHFFAASPIRZUADW-MVGZEHJDSA-N
XLogP0.59
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-(1-benzylpyrazol-4-yl)prop-2-enoate
CID 83765807
[(2S)-2-[[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium
CID 8938341
(E)-3-(1-benzylpyrazol-4-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide
CID 9073393
methyl 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoate
CID 43407087
methyl 2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-3-hydroxypropanoate
CID 43407215
methyl (2S)-3-hydroxy-2-[[(E)-3-naphthalen-2-ylprop-2-enoyl]amino]propanoate
CID 175887307
methyl (2S)-2-[(1-benzylpyrazole-4-carbonyl)amino]-3-phenylpropanoate
CID 27228320
(E)-3-(1-benzylpyrazol-4-yl)-N-naphthalen-2-ylprop-2-enamide
CID 9072850
(E)-3-(1-benzylpyrazol-4-yl)prop-2-en-1-ol
CID 131238869
(E)-3-(1-benzylpyrazol-4-yl)-N'-ethyl-N'-(4-methylphenyl)prop-2-enehydrazide
CID 9092774
methyl (2S)-3-hydroxy-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 9277444
(E)-3-(1-benzylpyrazol-4-yl)-N-(3-methylsulfanylphenyl)prop-2-enamide
CID 9072581

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]amino]-3-hydroxypropanoate?
The IUPAC name of methyl (2R)-2-[[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]amino]-3-hydroxypropanoate (CID 9085094) is methyl (2R)-2-[[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]amino]-3-hydroxypropanoate.
What is the SMILES notation for methyl (2R)-2-[[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]amino]-3-hydroxypropanoate?
The canonical SMILES for methyl (2R)-2-[[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]amino]-3-hydroxypropanoate is COC(=O)[C@@H](CO)NC(=O)/C=C/c1cnn(Cc2ccccc2)c1.
What is the InChIKey of methyl (2R)-2-[[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]amino]-3-hydroxypropanoate?
The InChIKey is HFFAASPIRZUADW-MVGZEHJDSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-24-17(23)15(12-21)19-16(22)8-7-14-9-18-20(11-14)10-13-5-3-2-4-6-13/h2-9,11,15,21H,10,12H2,1H3,(H,19,22)/b8-7+/t15-/m1/s1.
What are the key properties of methyl (2R)-2-[[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]amino]-3-hydroxypropanoate?
methyl (2R)-2-[[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]amino]-3-hydroxypropanoate has a molecular weight of 329.36 g/mol, XLogP of 0.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(E)-3-(1-benzylpyrazol-4-yl)prop-2-enoyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 9085094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).