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

C7H5N3O4-2 — CID 86649657

IUPAC2-[(1H-pyrazol-5-ylamino)methylidene]propanedioate
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)/p-2
InChIKeyFKOXMCBGVVGSGL-UHFFFAOYSA-L
MW195.13 g/mol
LogP-2.79
Rot. Bonds4

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

2-[(1H-pyrazol-5-ylamino)methylidene]propanedioate (PubChem CID 86649657) has the molecular formula C7H5N3O4-2 and a molecular weight of 195.13 g/mol. Its IUPAC name is 2-[(1H-pyrazol-5-ylamino)methylidene]propanedioate.

Molecular Properties

Compound Name2-[(1H-pyrazol-5-ylamino)methylidene]propanedioate
PubChem CID86649657
Molecular FormulaC7H5N3O4-2
Molecular Weight195.13 g/mol
Exact Mass195.03
IUPAC Name2-[(1H-pyrazol-5-ylamino)methylidene]propanedioate
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)/p-2
InChIKeyFKOXMCBGVVGSGL-UHFFFAOYSA-L
XLogP-2.79
TPSA120.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.13
LogP ≤ 5-2.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

2,2-dimethyl-5-[(1H-pyrazol-5-ylamino)methylidene]-1,3-dioxane-4,6-dione
CID 10585937
3-(1H-pyrazol-5-ylamino)propa-1,2-dien-1-one
CID 134873847
diethyl 2-((1H-pyrazol-5-ylamino)methylene)malonate
CID 10491075
2-[[(1-Methylpyrazol-3-yl)amino]methylidene]propanedioic acid
CID 21421723
2-(1H-pyrazol-5-ylamino)-1,3-dioxane-4,6-dione
CID 53867800
2-[(1H-pyrazol-5-ylamino)methylidene]propanedioic acid
CID 66858860
diethyl 2-[[ethyl(1H-pyrazol-5-yl)amino]methylidene]propanedioate
CID 70082255
2-(1H-pyrazol-5-ylamino)ethenone
CID 177730507
ethyl (E)-3-(1H-pyrazol-5-ylamino)prop-2-enoate
CID 101481576

Frequently Asked Questions

What is the IUPAC name of 2-[(1H-pyrazol-5-ylamino)methylidene]propanedioate?
The IUPAC name of 2-[(1H-pyrazol-5-ylamino)methylidene]propanedioate (CID 86649657) is 2-[(1H-pyrazol-5-ylamino)methylidene]propanedioate.
What is the SMILES notation for 2-[(1H-pyrazol-5-ylamino)methylidene]propanedioate?
The canonical SMILES for 2-[(1H-pyrazol-5-ylamino)methylidene]propanedioate is O=C([O-])C(=CNc1ccn[nH]1)C(=O)[O-].
What is the InChIKey of 2-[(1H-pyrazol-5-ylamino)methylidene]propanedioate?
The InChIKey is FKOXMCBGVVGSGL-UHFFFAOYSA-L. 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)/p-2.
What are the key properties of 2-[(1H-pyrazol-5-ylamino)methylidene]propanedioate?
2-[(1H-pyrazol-5-ylamino)methylidene]propanedioate has a molecular weight of 195.13 g/mol, XLogP of -2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1H-pyrazol-5-ylamino)methylidene]propanedioate is sourced from PubChem (CID 86649657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).