2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]propanoic acid

C10H13N3O3 — CID 43355252

IUPAC2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]propanoic acid
SMILESCC(NC(=O)/C=C/c1ccnn1C)C(=O)O
InChIInChI=1S/C10H13N3O3/c1-7(10(15)16)12-9(14)4-3-8-5-6-11-13(8)2/h3-7H,1-2H3,(H,12,14)(H,15,16)/b4-3+
InChIKeyCCXOTFVJSZQLEE-ONEGZZNKSA-N
MW223.23 g/mol
LogP0.02
Rot. Bonds4

About 2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]propanoic acid

2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]propanoic acid (PubChem CID 43355252) has the molecular formula C10H13N3O3 and a molecular weight of 223.23 g/mol. Its IUPAC name is 2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]propanoic acid
PubChem CID43355252
Molecular FormulaC10H13N3O3
Molecular Weight223.23 g/mol
Exact Mass223.10
IUPAC Name2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]propanoic acid
SMILESCC(NC(=O)/C=C/c1ccnn1C)C(=O)O
InChIInChI=1S/C10H13N3O3/c1-7(10(15)16)12-9(14)4-3-8-5-6-11-13(8)2/h3-7H,1-2H3,(H,12,14)(H,15,16)/b4-3+
InChIKeyCCXOTFVJSZQLEE-ONEGZZNKSA-N
XLogP0.02
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.02
H-Bond Donors ≤ 52
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-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]propanoic acid?
The IUPAC name of 2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]propanoic acid (CID 43355252) is 2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]propanoic acid is CC(NC(=O)/C=C/c1ccnn1C)C(=O)O.
What is the InChIKey of 2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]propanoic acid?
The InChIKey is CCXOTFVJSZQLEE-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H13N3O3/c1-7(10(15)16)12-9(14)4-3-8-5-6-11-13(8)2/h3-7H,1-2H3,(H,12,14)(H,15,16)/b4-3+.
What are the key properties of 2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]propanoic acid?
2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]propanoic acid has a molecular weight of 223.23 g/mol, XLogP of 0.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 43355252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).