2-[methyl-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid

C11H15N3O3 — CID 76947159

IUPAC2-[methyl-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)C=Cc1cnn(C)c1
InChIInChI=1S/C11H15N3O3/c1-8(11(16)17)14(3)10(15)5-4-9-6-12-13(2)7-9/h4-8H,1-3H3,(H,16,17)
InChIKeyDNDUYELPNUIJAY-UHFFFAOYSA-N
MW237.26 g/mol
LogP0.36
Rot. Bonds4

About 2-[methyl-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid

2-[methyl-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid (PubChem CID 76947159) has the molecular formula C11H15N3O3 and a molecular weight of 237.26 g/mol. Its IUPAC name is 2-[methyl-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[methyl-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid
PubChem CID76947159
Molecular FormulaC11H15N3O3
Molecular Weight237.26 g/mol
Exact Mass237.11
IUPAC Name2-[methyl-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)C=Cc1cnn(C)c1
InChIInChI=1S/C11H15N3O3/c1-8(11(16)17)14(3)10(15)5-4-9-6-12-13(2)7-9/h4-8H,1-3H3,(H,16,17)
InChIKeyDNDUYELPNUIJAY-UHFFFAOYSA-N
XLogP0.36
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[methyl-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid?
The IUPAC name of 2-[methyl-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid (CID 76947159) is 2-[methyl-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 2-[methyl-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 2-[methyl-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid is CC(C(=O)O)N(C)C(=O)C=Cc1cnn(C)c1.
What is the InChIKey of 2-[methyl-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid?
The InChIKey is DNDUYELPNUIJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3/c1-8(11(16)17)14(3)10(15)5-4-9-6-12-13(2)7-9/h4-8H,1-3H3,(H,16,17).
What are the key properties of 2-[methyl-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid?
2-[methyl-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid has a molecular weight of 237.26 g/mol, XLogP of 0.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 76947159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).