carboxy 1H-pyrazole-5-carboxylate

C5H4N2O4 — CID 154449295

IUPACcarboxy 1H-pyrazole-5-carboxylate
SMILESO=C(O)OC(=O)c1ccn[nH]1
InChIInChI=1S/C5H4N2O4/c8-4(11-5(9)10)3-1-2-6-7-3/h1-2H,(H,6,7)(H,9,10)
InChIKeyLRYXEPZQGQVDCV-UHFFFAOYSA-N
MW156.10 g/mol
LogP0.24
Rot. Bonds1

About carboxy 1H-pyrazole-5-carboxylate

carboxy 1H-pyrazole-5-carboxylate (PubChem CID 154449295) has the molecular formula C5H4N2O4 and a molecular weight of 156.10 g/mol. Its IUPAC name is carboxy 1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namecarboxy 1H-pyrazole-5-carboxylate
PubChem CID154449295
Molecular FormulaC5H4N2O4
Molecular Weight156.10 g/mol
Exact Mass156.02
IUPAC Namecarboxy 1H-pyrazole-5-carboxylate
SMILESO=C(O)OC(=O)c1ccn[nH]1
InChIInChI=1S/C5H4N2O4/c8-4(11-5(9)10)3-1-2-6-7-3/h1-2H,(H,6,7)(H,9,10)
InChIKeyLRYXEPZQGQVDCV-UHFFFAOYSA-N
XLogP0.24
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.10
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 carboxy 1H-pyrazole-5-carboxylate?
The IUPAC name of carboxy 1H-pyrazole-5-carboxylate (CID 154449295) is carboxy 1H-pyrazole-5-carboxylate.
What is the SMILES notation for carboxy 1H-pyrazole-5-carboxylate?
The canonical SMILES for carboxy 1H-pyrazole-5-carboxylate is O=C(O)OC(=O)c1ccn[nH]1.
What is the InChIKey of carboxy 1H-pyrazole-5-carboxylate?
The InChIKey is LRYXEPZQGQVDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2O4/c8-4(11-5(9)10)3-1-2-6-7-3/h1-2H,(H,6,7)(H,9,10).
What are the key properties of carboxy 1H-pyrazole-5-carboxylate?
carboxy 1H-pyrazole-5-carboxylate has a molecular weight of 156.10 g/mol, XLogP of 0.24, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carboxy 1H-pyrazole-5-carboxylate is sourced from PubChem (CID 154449295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).