methyl 2-methyl-3-[methyl-[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]propanoate

C13H19N3O3 — CID 55008293

IUPACmethyl 2-methyl-3-[methyl-[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]propanoate
SMILESCOC(=O)C(C)CN(C)C(=O)/C=C/c1ccnn1C
InChIInChI=1S/C13H19N3O3/c1-10(13(18)19-4)9-15(2)12(17)6-5-11-7-8-14-16(11)3/h5-8,10H,9H2,1-4H3/b6-5+
InChIKeyQFLIHSABERGQNT-AATRIKPKSA-N
MW265.31 g/mol
LogP0.70
Rot. Bonds5

About methyl 2-methyl-3-[methyl-[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]propanoate

methyl 2-methyl-3-[methyl-[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]propanoate (PubChem CID 55008293) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is methyl 2-methyl-3-[methyl-[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[methyl-[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]propanoate
PubChem CID55008293
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Namemethyl 2-methyl-3-[methyl-[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]propanoate
SMILESCOC(=O)C(C)CN(C)C(=O)/C=C/c1ccnn1C
InChIInChI=1S/C13H19N3O3/c1-10(13(18)19-4)9-15(2)12(17)6-5-11-7-8-14-16(11)3/h5-8,10H,9H2,1-4H3/b6-5+
InChIKeyQFLIHSABERGQNT-AATRIKPKSA-N
XLogP0.70
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[methyl-[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]propanoate?
The IUPAC name of methyl 2-methyl-3-[methyl-[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]propanoate (CID 55008293) is methyl 2-methyl-3-[methyl-[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]propanoate.
What is the SMILES notation for methyl 2-methyl-3-[methyl-[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]propanoate?
The canonical SMILES for methyl 2-methyl-3-[methyl-[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]propanoate is COC(=O)C(C)CN(C)C(=O)/C=C/c1ccnn1C.
What is the InChIKey of methyl 2-methyl-3-[methyl-[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]propanoate?
The InChIKey is QFLIHSABERGQNT-AATRIKPKSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-10(13(18)19-4)9-15(2)12(17)6-5-11-7-8-14-16(11)3/h5-8,10H,9H2,1-4H3/b6-5+.
What are the key properties of methyl 2-methyl-3-[methyl-[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]propanoate?
methyl 2-methyl-3-[methyl-[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]propanoate has a molecular weight of 265.31 g/mol, XLogP of 0.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[methyl-[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]propanoate is sourced from PubChem (CID 55008293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).