2-[(5-oxo-1,2-dihydropyrazol-3-yl)methyl]propanedioic acid

C7H8N2O5 — CID 11820089

IUPAC2-[(5-oxo-1,2-dihydropyrazol-3-yl)methyl]propanedioic acid
SMILESO=C(O)C(Cc1cc(=O)[nH][nH]1)C(=O)O
InChIInChI=1S/C7H8N2O5/c10-5-2-3(8-9-5)1-4(6(11)12)7(13)14/h2,4H,1H2,(H,11,12)(H,13,14)(H2,8,9,10)
InChIKeyFCKDTRXYCCQPIT-UHFFFAOYSA-N
MW200.15 g/mol
LogP-0.97
Rot. Bonds4

About 2-[(5-oxo-1,2-dihydropyrazol-3-yl)methyl]propanedioic acid

2-[(5-oxo-1,2-dihydropyrazol-3-yl)methyl]propanedioic acid (PubChem CID 11820089) has the molecular formula C7H8N2O5 and a molecular weight of 200.15 g/mol. Its IUPAC name is 2-[(5-oxo-1,2-dihydropyrazol-3-yl)methyl]propanedioic acid.

Molecular Properties

Compound Name2-[(5-oxo-1,2-dihydropyrazol-3-yl)methyl]propanedioic acid
PubChem CID11820089
Molecular FormulaC7H8N2O5
Molecular Weight200.15 g/mol
Exact Mass200.04
IUPAC Name2-[(5-oxo-1,2-dihydropyrazol-3-yl)methyl]propanedioic acid
SMILESO=C(O)C(Cc1cc(=O)[nH][nH]1)C(=O)O
InChIInChI=1S/C7H8N2O5/c10-5-2-3(8-9-5)1-4(6(11)12)7(13)14/h2,4H,1H2,(H,11,12)(H,13,14)(H2,8,9,10)
InChIKeyFCKDTRXYCCQPIT-UHFFFAOYSA-N
XLogP-0.97
TPSA123.25 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.15
LogP ≤ 5-0.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-oxo-1,2-dihydropyrazol-3-yl)methyl]propanedioic acid?
The IUPAC name of 2-[(5-oxo-1,2-dihydropyrazol-3-yl)methyl]propanedioic acid (CID 11820089) is 2-[(5-oxo-1,2-dihydropyrazol-3-yl)methyl]propanedioic acid.
What is the SMILES notation for 2-[(5-oxo-1,2-dihydropyrazol-3-yl)methyl]propanedioic acid?
The canonical SMILES for 2-[(5-oxo-1,2-dihydropyrazol-3-yl)methyl]propanedioic acid is O=C(O)C(Cc1cc(=O)[nH][nH]1)C(=O)O.
What is the InChIKey of 2-[(5-oxo-1,2-dihydropyrazol-3-yl)methyl]propanedioic acid?
The InChIKey is FCKDTRXYCCQPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O5/c10-5-2-3(8-9-5)1-4(6(11)12)7(13)14/h2,4H,1H2,(H,11,12)(H,13,14)(H2,8,9,10).
What are the key properties of 2-[(5-oxo-1,2-dihydropyrazol-3-yl)methyl]propanedioic acid?
2-[(5-oxo-1,2-dihydropyrazol-3-yl)methyl]propanedioic acid has a molecular weight of 200.15 g/mol, XLogP of -0.97, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-oxo-1,2-dihydropyrazol-3-yl)methyl]propanedioic acid is sourced from PubChem (CID 11820089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).