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

C9H11N3O3 — CID 43354390

IUPAC2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]acetic acid
SMILESCn1nccc1/C=C/C(=O)NCC(=O)O
InChIInChI=1S/C9H11N3O3/c1-12-7(4-5-11-12)2-3-8(13)10-6-9(14)15/h2-5H,6H2,1H3,(H,10,13)(H,14,15)/b3-2+
InChIKeyZWCWFYCZDDCWOK-NSCUHMNNSA-N
MW209.20 g/mol
LogP-0.37
Rot. Bonds4

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

2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]acetic acid (PubChem CID 43354390) has the molecular formula C9H11N3O3 and a molecular weight of 209.20 g/mol. Its IUPAC name is 2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]acetic acid
PubChem CID43354390
Molecular FormulaC9H11N3O3
Molecular Weight209.20 g/mol
Exact Mass209.08
IUPAC Name2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]acetic acid
SMILESCn1nccc1/C=C/C(=O)NCC(=O)O
InChIInChI=1S/C9H11N3O3/c1-12-7(4-5-11-12)2-3-8(13)10-6-9(14)15/h2-5H,6H2,1H3,(H,10,13)(H,14,15)/b3-2+
InChIKeyZWCWFYCZDDCWOK-NSCUHMNNSA-N
XLogP-0.37
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 5-0.37
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]acetic acid?
The IUPAC name of 2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]acetic acid (CID 43354390) is 2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]acetic acid?
The canonical SMILES for 2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]acetic acid is Cn1nccc1/C=C/C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]acetic acid?
The InChIKey is ZWCWFYCZDDCWOK-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H11N3O3/c1-12-7(4-5-11-12)2-3-8(13)10-6-9(14)15/h2-5H,6H2,1H3,(H,10,13)(H,14,15)/b3-2+.
What are the key properties of 2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]acetic acid?
2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]acetic acid has a molecular weight of 209.20 g/mol, XLogP of -0.37, 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]acetic acid is sourced from PubChem (CID 43354390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).