methyl 2-hydroxy-3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoate

C13H19N3O4 — CID 103957878

IUPACmethyl 2-hydroxy-3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoate
SMILESCOC(=O)C(O)CNC(=O)/C=C/c1c(C)nn(C)c1C
InChIInChI=1S/C13H19N3O4/c1-8-10(9(2)16(3)15-8)5-6-12(18)14-7-11(17)13(19)20-4/h5-6,11,17H,7H2,1-4H3,(H,14,18)/b6-5+
InChIKeySBFQBCGBWRNGTF-AATRIKPKSA-N
MW281.31 g/mol
LogP-0.30
Rot. Bonds5

About methyl 2-hydroxy-3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoate

methyl 2-hydroxy-3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoate (PubChem CID 103957878) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is methyl 2-hydroxy-3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoate
PubChem CID103957878
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Namemethyl 2-hydroxy-3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoate
SMILESCOC(=O)C(O)CNC(=O)/C=C/c1c(C)nn(C)c1C
InChIInChI=1S/C13H19N3O4/c1-8-10(9(2)16(3)15-8)5-6-12(18)14-7-11(17)13(19)20-4/h5-6,11,17H,7H2,1-4H3,(H,14,18)/b6-5+
InChIKeySBFQBCGBWRNGTF-AATRIKPKSA-N
XLogP-0.30
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 5-0.30
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

2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]acetic acid
CID 43354360
3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid
CID 43170625
methyl 2-hydroxy-3-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]propanoate
CID 103879555
(E)-N-[2-(diethylamino)-2-phenylethyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 43048471
N-(1,3-dihydroxypropan-2-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 77064785
(E)-N-(1-hydroxypropan-2-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 43419193
methyl 2-methyl-2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoate
CID 43074346
(2R)-2-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoylamino]propanoic acid
CID 78972942
(2R)-4-amino-4-oxo-2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]butanoic acid
CID 107820947
3-methyl-2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]pentanoic acid
CID 43356410
(E)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 43072488
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(2-ethylbutyl)prop-2-enamide
CID 115612891

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoate?
The IUPAC name of methyl 2-hydroxy-3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoate (CID 103957878) is methyl 2-hydroxy-3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoate.
What is the SMILES notation for methyl 2-hydroxy-3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoate?
The canonical SMILES for methyl 2-hydroxy-3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoate is COC(=O)C(O)CNC(=O)/C=C/c1c(C)nn(C)c1C.
What is the InChIKey of methyl 2-hydroxy-3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoate?
The InChIKey is SBFQBCGBWRNGTF-AATRIKPKSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-8-10(9(2)16(3)15-8)5-6-12(18)14-7-11(17)13(19)20-4/h5-6,11,17H,7H2,1-4H3,(H,14,18)/b6-5+.
What are the key properties of methyl 2-hydroxy-3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoate?
methyl 2-hydroxy-3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoate has a molecular weight of 281.31 g/mol, XLogP of -0.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoate is sourced from PubChem (CID 103957878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).