5-nitro-1H-pyrazole-3-carboxylate

C4H2N3O4- — CID 135748409

IUPAC5-nitro-1H-pyrazole-3-carboxylate
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)/p-1
InChIKeyHKYHBMLIEAMWRO-UHFFFAOYSA-M
MW156.08 g/mol
LogP-1.32
Rot. Bonds2

About 5-nitro-1H-pyrazole-3-carboxylate

5-nitro-1H-pyrazole-3-carboxylate (PubChem CID 135748409) has the molecular formula C4H2N3O4- and a molecular weight of 156.08 g/mol. Its IUPAC name is 5-nitro-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Name5-nitro-1H-pyrazole-3-carboxylate
PubChem CID135748409
Molecular FormulaC4H2N3O4-
Molecular Weight156.08 g/mol
Exact Mass156.01
IUPAC Name5-nitro-1H-pyrazole-3-carboxylate
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)/p-1
InChIKeyHKYHBMLIEAMWRO-UHFFFAOYSA-M
XLogP-1.32
TPSA111.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.08
LogP ≤ 5-1.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-carboxylate?
The IUPAC name of 5-nitro-1H-pyrazole-3-carboxylate (CID 135748409) is 5-nitro-1H-pyrazole-3-carboxylate.
What is the SMILES notation for 5-nitro-1H-pyrazole-3-carboxylate?
The canonical SMILES for 5-nitro-1H-pyrazole-3-carboxylate is O=C([O-])c1cc([N+](=O)[O-])[nH]n1.
What is the InChIKey of 5-nitro-1H-pyrazole-3-carboxylate?
The InChIKey is HKYHBMLIEAMWRO-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 5-nitro-1H-pyrazole-3-carboxylate?
5-nitro-1H-pyrazole-3-carboxylate has a molecular weight of 156.08 g/mol, XLogP of -1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 135748409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).