2-[[(1-methylpyrazol-3-yl)amino]methylidene]propanedioic acid

C8H9N3O4 — CID 21421723

IUPAC2-[[(1-methylpyrazol-3-yl)amino]methylidene]propanedioic acid
SMILESCn1ccc(NC=C(C(=O)O)C(=O)O)n1
InChIInChI=1S/C8H9N3O4/c1-11-3-2-6(10-11)9-4-5(7(12)13)8(14)15/h2-4H,1H3,(H,9,10)(H,12,13)(H,14,15)
InChIKeyVZSRNSZXIUBKKE-UHFFFAOYSA-N
MW211.18 g/mol
LogP-0.11
Rot. Bonds4

About 2-[[(1-methylpyrazol-3-yl)amino]methylidene]propanedioic acid

2-[[(1-methylpyrazol-3-yl)amino]methylidene]propanedioic acid (PubChem CID 21421723) has the molecular formula C8H9N3O4 and a molecular weight of 211.18 g/mol. Its IUPAC name is 2-[[(1-methylpyrazol-3-yl)amino]methylidene]propanedioic acid.

Molecular Properties

Compound Name2-[[(1-methylpyrazol-3-yl)amino]methylidene]propanedioic acid
PubChem CID21421723
Molecular FormulaC8H9N3O4
Molecular Weight211.18 g/mol
Exact Mass211.06
IUPAC Name2-[[(1-methylpyrazol-3-yl)amino]methylidene]propanedioic acid
SMILESCn1ccc(NC=C(C(=O)O)C(=O)O)n1
InChIInChI=1S/C8H9N3O4/c1-11-3-2-6(10-11)9-4-5(7(12)13)8(14)15/h2-4H,1H3,(H,9,10)(H,12,13)(H,14,15)
InChIKeyVZSRNSZXIUBKKE-UHFFFAOYSA-N
XLogP-0.11
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.18
LogP ≤ 5-0.11
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-[[(1-methylpyrazol-3-yl)amino]methylidene]propanedioic acid?
The IUPAC name of 2-[[(1-methylpyrazol-3-yl)amino]methylidene]propanedioic acid (CID 21421723) is 2-[[(1-methylpyrazol-3-yl)amino]methylidene]propanedioic acid.
What is the SMILES notation for 2-[[(1-methylpyrazol-3-yl)amino]methylidene]propanedioic acid?
The canonical SMILES for 2-[[(1-methylpyrazol-3-yl)amino]methylidene]propanedioic acid is Cn1ccc(NC=C(C(=O)O)C(=O)O)n1.
What is the InChIKey of 2-[[(1-methylpyrazol-3-yl)amino]methylidene]propanedioic acid?
The InChIKey is VZSRNSZXIUBKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O4/c1-11-3-2-6(10-11)9-4-5(7(12)13)8(14)15/h2-4H,1H3,(H,9,10)(H,12,13)(H,14,15).
What are the key properties of 2-[[(1-methylpyrazol-3-yl)amino]methylidene]propanedioic acid?
2-[[(1-methylpyrazol-3-yl)amino]methylidene]propanedioic acid has a molecular weight of 211.18 g/mol, XLogP of -0.11, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-methylpyrazol-3-yl)amino]methylidene]propanedioic acid is sourced from PubChem (CID 21421723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).