(2Z)-2-(2-ethoxy-2-oxoethoxy)imino-2-(1H-pyrazol-5-yl)acetic acid

C9H11N3O5 — CID 135470849

IUPAC(2Z)-2-(2-ethoxy-2-oxoethoxy)imino-2-(1H-pyrazol-5-yl)acetic acid
SMILESCCOC(=O)CO/N=C(\C(=O)O)c1ccn[nH]1
InChIInChI=1S/C9H11N3O5/c1-2-16-7(13)5-17-12-8(9(14)15)6-3-4-10-11-6/h3-4H,2,5H2,1H3,(H,10,11)(H,14,15)/b12-8-
InChIKeyHWVWHAMUHWPKPD-WQLSENKSSA-N
MW241.20 g/mol
LogP-0.22
Rot. Bonds6

About (2Z)-2-(2-ethoxy-2-oxoethoxy)imino-2-(1H-pyrazol-5-yl)acetic acid

(2Z)-2-(2-ethoxy-2-oxoethoxy)imino-2-(1H-pyrazol-5-yl)acetic acid (PubChem CID 135470849) has the molecular formula C9H11N3O5 and a molecular weight of 241.20 g/mol. Its IUPAC name is (2Z)-2-(2-ethoxy-2-oxoethoxy)imino-2-(1H-pyrazol-5-yl)acetic acid.

Molecular Properties

Compound Name(2Z)-2-(2-ethoxy-2-oxoethoxy)imino-2-(1H-pyrazol-5-yl)acetic acid
PubChem CID135470849
Molecular FormulaC9H11N3O5
Molecular Weight241.20 g/mol
Exact Mass241.07
IUPAC Name(2Z)-2-(2-ethoxy-2-oxoethoxy)imino-2-(1H-pyrazol-5-yl)acetic acid
SMILESCCOC(=O)CO/N=C(\C(=O)O)c1ccn[nH]1
InChIInChI=1S/C9H11N3O5/c1-2-16-7(13)5-17-12-8(9(14)15)6-3-4-10-11-6/h3-4H,2,5H2,1H3,(H,10,11)(H,14,15)/b12-8-
InChIKeyHWVWHAMUHWPKPD-WQLSENKSSA-N
XLogP-0.22
TPSA113.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.20
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(2-ethoxy-2-oxoethoxy)imino-2-(1H-pyrazol-5-yl)acetic acid?
The IUPAC name of (2Z)-2-(2-ethoxy-2-oxoethoxy)imino-2-(1H-pyrazol-5-yl)acetic acid (CID 135470849) is (2Z)-2-(2-ethoxy-2-oxoethoxy)imino-2-(1H-pyrazol-5-yl)acetic acid.
What is the SMILES notation for (2Z)-2-(2-ethoxy-2-oxoethoxy)imino-2-(1H-pyrazol-5-yl)acetic acid?
The canonical SMILES for (2Z)-2-(2-ethoxy-2-oxoethoxy)imino-2-(1H-pyrazol-5-yl)acetic acid is CCOC(=O)CO/N=C(\C(=O)O)c1ccn[nH]1.
What is the InChIKey of (2Z)-2-(2-ethoxy-2-oxoethoxy)imino-2-(1H-pyrazol-5-yl)acetic acid?
The InChIKey is HWVWHAMUHWPKPD-WQLSENKSSA-N. The full InChI is InChI=1S/C9H11N3O5/c1-2-16-7(13)5-17-12-8(9(14)15)6-3-4-10-11-6/h3-4H,2,5H2,1H3,(H,10,11)(H,14,15)/b12-8-.
What are the key properties of (2Z)-2-(2-ethoxy-2-oxoethoxy)imino-2-(1H-pyrazol-5-yl)acetic acid?
(2Z)-2-(2-ethoxy-2-oxoethoxy)imino-2-(1H-pyrazol-5-yl)acetic acid has a molecular weight of 241.20 g/mol, XLogP of -0.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(2-ethoxy-2-oxoethoxy)imino-2-(1H-pyrazol-5-yl)acetic acid is sourced from PubChem (CID 135470849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).