4-nitro-1-phenylpyrazole

C9H7N3O2 — CID 2755894

IUPAC4-nitro-1-phenylpyrazole
SMILESO=[N+]([O-])c1cnn(-c2ccccc2)c1
InChIInChI=1S/C9H7N3O2/c13-12(14)9-6-10-11(7-9)8-4-2-1-3-5-8/h1-7H
InChIKeyIATFOGDERDNVMS-UHFFFAOYSA-N
MW189.17 g/mol
LogP1.78
Rot. Bonds2

About 4-nitro-1-phenylpyrazole

4-nitro-1-phenylpyrazole (PubChem CID 2755894) has the molecular formula C9H7N3O2 and a molecular weight of 189.17 g/mol. Its IUPAC name is 4-nitro-1-phenylpyrazole.

Molecular Properties

Compound Name4-nitro-1-phenylpyrazole
PubChem CID2755894
Molecular FormulaC9H7N3O2
Molecular Weight189.17 g/mol
Exact Mass189.05
IUPAC Name4-nitro-1-phenylpyrazole
SMILESO=[N+]([O-])c1cnn(-c2ccccc2)c1
InChIInChI=1S/C9H7N3O2/c13-12(14)9-6-10-11(7-9)8-4-2-1-3-5-8/h1-7H
InChIKeyIATFOGDERDNVMS-UHFFFAOYSA-N
XLogP1.78
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 51.78
H-Bond Donors ≤ 50
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 4-nitro-1-phenylpyrazole?
The IUPAC name of 4-nitro-1-phenylpyrazole (CID 2755894) is 4-nitro-1-phenylpyrazole.
What is the SMILES notation for 4-nitro-1-phenylpyrazole?
The canonical SMILES for 4-nitro-1-phenylpyrazole is O=[N+]([O-])c1cnn(-c2ccccc2)c1.
What is the InChIKey of 4-nitro-1-phenylpyrazole?
The InChIKey is IATFOGDERDNVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O2/c13-12(14)9-6-10-11(7-9)8-4-2-1-3-5-8/h1-7H.
What are the key properties of 4-nitro-1-phenylpyrazole?
4-nitro-1-phenylpyrazole has a molecular weight of 189.17 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1-phenylpyrazole is sourced from PubChem (CID 2755894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).