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

C14H21N3O3 — CID 43074346

IUPACmethyl 2-methyl-2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoate
SMILESCOC(=O)C(C)(C)NC(=O)/C=C/c1c(C)nn(C)c1C
InChIInChI=1S/C14H21N3O3/c1-9-11(10(2)17(5)16-9)7-8-12(18)15-14(3,4)13(19)20-6/h7-8H,1-6H3,(H,15,18)/b8-7+
InChIKeyJKEOVPVZYSPCJW-BQYQJAHWSA-N
MW279.34 g/mol
LogP1.12
Rot. Bonds4

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

methyl 2-methyl-2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoate (PubChem CID 43074346) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is methyl 2-methyl-2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoate
PubChem CID43074346
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Namemethyl 2-methyl-2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoate
SMILESCOC(=O)C(C)(C)NC(=O)/C=C/c1c(C)nn(C)c1C
InChIInChI=1S/C14H21N3O3/c1-9-11(10(2)17(5)16-9)7-8-12(18)15-14(3,4)13(19)20-6/h7-8H,1-6H3,(H,15,18)/b8-7+
InChIKeyJKEOVPVZYSPCJW-BQYQJAHWSA-N
XLogP1.12
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.12
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoate?
The IUPAC name of methyl 2-methyl-2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoate (CID 43074346) is methyl 2-methyl-2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoate.
What is the SMILES notation for methyl 2-methyl-2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoate?
The canonical SMILES for methyl 2-methyl-2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoate is COC(=O)C(C)(C)NC(=O)/C=C/c1c(C)nn(C)c1C.
What is the InChIKey of methyl 2-methyl-2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoate?
The InChIKey is JKEOVPVZYSPCJW-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-9-11(10(2)17(5)16-9)7-8-12(18)15-14(3,4)13(19)20-6/h7-8H,1-6H3,(H,15,18)/b8-7+.
What are the key properties of methyl 2-methyl-2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoate?
methyl 2-methyl-2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoate has a molecular weight of 279.34 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoate is sourced from PubChem (CID 43074346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).