5-nitro-1H-pyrazole-3-carboxylic acid

C4H3N3O4 — CID 86222684

IUPAC5-nitro-1H-pyrazole-3-carboxylic acid
SMILESO=C(O)c1cc([N+](=O)[O-])[nH]n1
InChIInChI=1S/C4H3N3O4/c8-4(9)2-1-3(6-5-2)7(10)11/h1H,(H,5,6)(H,8,9)
InChIKeyHKYHBMLIEAMWRO-UHFFFAOYSA-N
MW157.09 g/mol
LogP0.02
Rot. Bonds2

About 5-nitro-1H-pyrazole-3-carboxylic acid

5-nitro-1H-pyrazole-3-carboxylic acid (PubChem CID 86222684) has the molecular formula C4H3N3O4 and a molecular weight of 157.09 g/mol. Its IUPAC name is 5-nitro-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-nitro-1H-pyrazole-3-carboxylic acid
PubChem CID86222684
Molecular FormulaC4H3N3O4
Molecular Weight157.09 g/mol
Exact Mass157.01
IUPAC Name5-nitro-1H-pyrazole-3-carboxylic acid
SMILESO=C(O)c1cc([N+](=O)[O-])[nH]n1
InChIInChI=1S/C4H3N3O4/c8-4(9)2-1-3(6-5-2)7(10)11/h1H,(H,5,6)(H,8,9)
InChIKeyHKYHBMLIEAMWRO-UHFFFAOYSA-N
XLogP0.02
TPSA109.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.09
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-nitro-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 5-nitro-1H-pyrazole-3-carboxylic acid (CID 86222684) is 5-nitro-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-nitro-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 5-nitro-1H-pyrazole-3-carboxylic acid is O=C(O)c1cc([N+](=O)[O-])[nH]n1.
What is the InChIKey of 5-nitro-1H-pyrazole-3-carboxylic acid?
The InChIKey is HKYHBMLIEAMWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3N3O4/c8-4(9)2-1-3(6-5-2)7(10)11/h1H,(H,5,6)(H,8,9).
What are the key properties of 5-nitro-1H-pyrazole-3-carboxylic acid?
5-nitro-1H-pyrazole-3-carboxylic acid has a molecular weight of 157.09 g/mol, XLogP of 0.02, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 86222684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).