2-[[(2-ethylpyrazol-3-yl)amino]methylidene]propanedioic acid

C9H11N3O4 — CID 21448161

IUPAC2-[[(2-ethylpyrazol-3-yl)amino]methylidene]propanedioic acid
SMILESCCn1nccc1NC=C(C(=O)O)C(=O)O
InChIInChI=1S/C9H11N3O4/c1-2-12-7(3-4-11-12)10-5-6(8(13)14)9(15)16/h3-5,10H,2H2,1H3,(H,13,14)(H,15,16)
InChIKeyRKAZDAHYELPNKN-UHFFFAOYSA-N
MW225.20 g/mol
LogP0.37
Rot. Bonds5

About 2-[[(2-ethylpyrazol-3-yl)amino]methylidene]propanedioic acid

2-[[(2-ethylpyrazol-3-yl)amino]methylidene]propanedioic acid (PubChem CID 21448161) has the molecular formula C9H11N3O4 and a molecular weight of 225.20 g/mol. Its IUPAC name is 2-[[(2-ethylpyrazol-3-yl)amino]methylidene]propanedioic acid.

Molecular Properties

Compound Name2-[[(2-ethylpyrazol-3-yl)amino]methylidene]propanedioic acid
PubChem CID21448161
Molecular FormulaC9H11N3O4
Molecular Weight225.20 g/mol
Exact Mass225.07
IUPAC Name2-[[(2-ethylpyrazol-3-yl)amino]methylidene]propanedioic acid
SMILESCCn1nccc1NC=C(C(=O)O)C(=O)O
InChIInChI=1S/C9H11N3O4/c1-2-12-7(3-4-11-12)10-5-6(8(13)14)9(15)16/h3-5,10H,2H2,1H3,(H,13,14)(H,15,16)
InChIKeyRKAZDAHYELPNKN-UHFFFAOYSA-N
XLogP0.37
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2-ethylpyrazol-3-yl)amino]methylidene]propanedioic acid?
The IUPAC name of 2-[[(2-ethylpyrazol-3-yl)amino]methylidene]propanedioic acid (CID 21448161) is 2-[[(2-ethylpyrazol-3-yl)amino]methylidene]propanedioic acid.
What is the SMILES notation for 2-[[(2-ethylpyrazol-3-yl)amino]methylidene]propanedioic acid?
The canonical SMILES for 2-[[(2-ethylpyrazol-3-yl)amino]methylidene]propanedioic acid is CCn1nccc1NC=C(C(=O)O)C(=O)O.
What is the InChIKey of 2-[[(2-ethylpyrazol-3-yl)amino]methylidene]propanedioic acid?
The InChIKey is RKAZDAHYELPNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O4/c1-2-12-7(3-4-11-12)10-5-6(8(13)14)9(15)16/h3-5,10H,2H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-[[(2-ethylpyrazol-3-yl)amino]methylidene]propanedioic acid?
2-[[(2-ethylpyrazol-3-yl)amino]methylidene]propanedioic acid has a molecular weight of 225.20 g/mol, XLogP of 0.37, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-ethylpyrazol-3-yl)amino]methylidene]propanedioic acid is sourced from PubChem (CID 21448161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).