3-ethyl-4-nitro-1-phenylpyrazole

C11H11N3O2 — CID 135209242

IUPAC3-ethyl-4-nitro-1-phenylpyrazole
SMILESCCc1nn(-c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11N3O2/c1-2-10-11(14(15)16)8-13(12-10)9-6-4-3-5-7-9/h3-8H,2H2,1H3
InChIKeyWWWMWJJZGHNQCJ-UHFFFAOYSA-N
MW217.23 g/mol
LogP2.34
Rot. Bonds3

About 3-ethyl-4-nitro-1-phenylpyrazole

3-ethyl-4-nitro-1-phenylpyrazole (PubChem CID 135209242) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 3-ethyl-4-nitro-1-phenylpyrazole.

Molecular Properties

Compound Name3-ethyl-4-nitro-1-phenylpyrazole
PubChem CID135209242
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name3-ethyl-4-nitro-1-phenylpyrazole
SMILESCCc1nn(-c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11N3O2/c1-2-10-11(14(15)16)8-13(12-10)9-6-4-3-5-7-9/h3-8H,2H2,1H3
InChIKeyWWWMWJJZGHNQCJ-UHFFFAOYSA-N
XLogP2.34
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 52.34
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 3-ethyl-4-nitro-1-phenylpyrazole?
The IUPAC name of 3-ethyl-4-nitro-1-phenylpyrazole (CID 135209242) is 3-ethyl-4-nitro-1-phenylpyrazole.
What is the SMILES notation for 3-ethyl-4-nitro-1-phenylpyrazole?
The canonical SMILES for 3-ethyl-4-nitro-1-phenylpyrazole is CCc1nn(-c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of 3-ethyl-4-nitro-1-phenylpyrazole?
The InChIKey is WWWMWJJZGHNQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-2-10-11(14(15)16)8-13(12-10)9-6-4-3-5-7-9/h3-8H,2H2,1H3.
What are the key properties of 3-ethyl-4-nitro-1-phenylpyrazole?
3-ethyl-4-nitro-1-phenylpyrazole has a molecular weight of 217.23 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-nitro-1-phenylpyrazole is sourced from PubChem (CID 135209242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).