1,3-dimethyl-4-nitro-5-phenoxypyrazole

C11H11N3O3 — CID 1214828

IUPAC1,3-dimethyl-4-nitro-5-phenoxypyrazole
SMILESCc1nn(C)c(Oc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C11H11N3O3/c1-8-10(14(15)16)11(13(2)12-8)17-9-6-4-3-5-7-9/h3-7H,1-2H3
InChIKeyOCADCOKUXGRUOX-UHFFFAOYSA-N
MW233.23 g/mol
LogP2.43
Rot. Bonds3

About 1,3-dimethyl-4-nitro-5-phenoxypyrazole

1,3-dimethyl-4-nitro-5-phenoxypyrazole (PubChem CID 1214828) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is 1,3-dimethyl-4-nitro-5-phenoxypyrazole.

Molecular Properties

Compound Name1,3-dimethyl-4-nitro-5-phenoxypyrazole
PubChem CID1214828
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC Name1,3-dimethyl-4-nitro-5-phenoxypyrazole
SMILESCc1nn(C)c(Oc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C11H11N3O3/c1-8-10(14(15)16)11(13(2)12-8)17-9-6-4-3-5-7-9/h3-7H,1-2H3
InChIKeyOCADCOKUXGRUOX-UHFFFAOYSA-N
XLogP2.43
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 52.43
H-Bond Donors ≤ 50
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 1,3-dimethyl-4-nitro-5-phenoxypyrazole?
The IUPAC name of 1,3-dimethyl-4-nitro-5-phenoxypyrazole (CID 1214828) is 1,3-dimethyl-4-nitro-5-phenoxypyrazole.
What is the SMILES notation for 1,3-dimethyl-4-nitro-5-phenoxypyrazole?
The canonical SMILES for 1,3-dimethyl-4-nitro-5-phenoxypyrazole is Cc1nn(C)c(Oc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 1,3-dimethyl-4-nitro-5-phenoxypyrazole?
The InChIKey is OCADCOKUXGRUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3/c1-8-10(14(15)16)11(13(2)12-8)17-9-6-4-3-5-7-9/h3-7H,1-2H3.
What are the key properties of 1,3-dimethyl-4-nitro-5-phenoxypyrazole?
1,3-dimethyl-4-nitro-5-phenoxypyrazole has a molecular weight of 233.23 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-nitro-5-phenoxypyrazole is sourced from PubChem (CID 1214828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).