2-[2-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]ethoxy]acetic acid

C11H15N3O4 — CID 79457633

IUPAC2-[2-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]ethoxy]acetic acid
SMILESCn1cc(C=CC(=O)NCCOCC(=O)O)cn1
InChIInChI=1S/C11H15N3O4/c1-14-7-9(6-13-14)2-3-10(15)12-4-5-18-8-11(16)17/h2-3,6-7H,4-5,8H2,1H3,(H,12,15)(H,16,17)
InChIKeyMAHBUWRKYKESQO-UHFFFAOYSA-N
MW253.26 g/mol
LogP-0.35
Rot. Bonds7

About 2-[2-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]ethoxy]acetic acid

2-[2-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]ethoxy]acetic acid (PubChem CID 79457633) has the molecular formula C11H15N3O4 and a molecular weight of 253.26 g/mol. Its IUPAC name is 2-[2-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]ethoxy]acetic acid
PubChem CID79457633
Molecular FormulaC11H15N3O4
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Name2-[2-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]ethoxy]acetic acid
SMILESCn1cc(C=CC(=O)NCCOCC(=O)O)cn1
InChIInChI=1S/C11H15N3O4/c1-14-7-9(6-13-14)2-3-10(15)12-4-5-18-8-11(16)17/h2-3,6-7H,4-5,8H2,1H3,(H,12,15)(H,16,17)
InChIKeyMAHBUWRKYKESQO-UHFFFAOYSA-N
XLogP-0.35
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]ethoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]ethoxy]acetic acid?
The IUPAC name of 2-[2-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]ethoxy]acetic acid (CID 79457633) is 2-[2-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]ethoxy]acetic acid is Cn1cc(C=CC(=O)NCCOCC(=O)O)cn1.
What is the InChIKey of 2-[2-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]ethoxy]acetic acid?
The InChIKey is MAHBUWRKYKESQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4/c1-14-7-9(6-13-14)2-3-10(15)12-4-5-18-8-11(16)17/h2-3,6-7H,4-5,8H2,1H3,(H,12,15)(H,16,17).
What are the key properties of 2-[2-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]ethoxy]acetic acid?
2-[2-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]ethoxy]acetic acid has a molecular weight of 253.26 g/mol, XLogP of -0.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]ethoxy]acetic acid is sourced from PubChem (CID 79457633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).