2-[(1H-pyrazol-5-ylamino)methylidene]propanedioic acid

C7H7N3O4 — CID 66858860

IUPAC2-[(1H-pyrazol-5-ylamino)methylidene]propanedioic acid
SMILESO=C(O)C(=CNc1ccn[nH]1)C(=O)O
InChIInChI=1S/C7H7N3O4/c11-6(12)4(7(13)14)3-8-5-1-2-9-10-5/h1-3H,(H,11,12)(H,13,14)(H2,8,9,10)
InChIKeyFKOXMCBGVVGSGL-UHFFFAOYSA-N
MW197.15 g/mol
LogP-0.13
Rot. Bonds4

About 2-[(1H-pyrazol-5-ylamino)methylidene]propanedioic acid

2-[(1H-pyrazol-5-ylamino)methylidene]propanedioic acid (PubChem CID 66858860) has the molecular formula C7H7N3O4 and a molecular weight of 197.15 g/mol. Its IUPAC name is 2-[(1H-pyrazol-5-ylamino)methylidene]propanedioic acid.

Molecular Properties

Compound Name2-[(1H-pyrazol-5-ylamino)methylidene]propanedioic acid
PubChem CID66858860
Molecular FormulaC7H7N3O4
Molecular Weight197.15 g/mol
Exact Mass197.04
IUPAC Name2-[(1H-pyrazol-5-ylamino)methylidene]propanedioic acid
SMILESO=C(O)C(=CNc1ccn[nH]1)C(=O)O
InChIInChI=1S/C7H7N3O4/c11-6(12)4(7(13)14)3-8-5-1-2-9-10-5/h1-3H,(H,11,12)(H,13,14)(H2,8,9,10)
InChIKeyFKOXMCBGVVGSGL-UHFFFAOYSA-N
XLogP-0.13
TPSA115.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.15
LogP ≤ 5-0.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-[(1H-pyrazol-5-ylamino)methylidene]propanedioic acid?
The IUPAC name of 2-[(1H-pyrazol-5-ylamino)methylidene]propanedioic acid (CID 66858860) is 2-[(1H-pyrazol-5-ylamino)methylidene]propanedioic acid.
What is the SMILES notation for 2-[(1H-pyrazol-5-ylamino)methylidene]propanedioic acid?
The canonical SMILES for 2-[(1H-pyrazol-5-ylamino)methylidene]propanedioic acid is O=C(O)C(=CNc1ccn[nH]1)C(=O)O.
What is the InChIKey of 2-[(1H-pyrazol-5-ylamino)methylidene]propanedioic acid?
The InChIKey is FKOXMCBGVVGSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O4/c11-6(12)4(7(13)14)3-8-5-1-2-9-10-5/h1-3H,(H,11,12)(H,13,14)(H2,8,9,10).
What are the key properties of 2-[(1H-pyrazol-5-ylamino)methylidene]propanedioic acid?
2-[(1H-pyrazol-5-ylamino)methylidene]propanedioic acid has a molecular weight of 197.15 g/mol, XLogP of -0.13, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1H-pyrazol-5-ylamino)methylidene]propanedioic acid is sourced from PubChem (CID 66858860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).