3-methoxy-5-methyl-4-nitro-1-phenylpyrazole

C11H11N3O3 — CID 134938375

IUPAC3-methoxy-5-methyl-4-nitro-1-phenylpyrazole
SMILESCOc1nn(-c2ccccc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C11H11N3O3/c1-8-10(14(15)16)11(17-2)12-13(8)9-6-4-3-5-7-9/h3-7H,1-2H3
InChIKeyLXAKZUQRDLLHEW-UHFFFAOYSA-N
MW233.23 g/mol
LogP2.10
Rot. Bonds3

About 3-methoxy-5-methyl-4-nitro-1-phenylpyrazole

3-methoxy-5-methyl-4-nitro-1-phenylpyrazole (PubChem CID 134938375) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is 3-methoxy-5-methyl-4-nitro-1-phenylpyrazole.

Molecular Properties

Compound Name3-methoxy-5-methyl-4-nitro-1-phenylpyrazole
PubChem CID134938375
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC Name3-methoxy-5-methyl-4-nitro-1-phenylpyrazole
SMILESCOc1nn(-c2ccccc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C11H11N3O3/c1-8-10(14(15)16)11(17-2)12-13(8)9-6-4-3-5-7-9/h3-7H,1-2H3
InChIKeyLXAKZUQRDLLHEW-UHFFFAOYSA-N
XLogP2.10
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 ≤ 52.10
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 3-methoxy-5-methyl-4-nitro-1-phenylpyrazole?
The IUPAC name of 3-methoxy-5-methyl-4-nitro-1-phenylpyrazole (CID 134938375) is 3-methoxy-5-methyl-4-nitro-1-phenylpyrazole.
What is the SMILES notation for 3-methoxy-5-methyl-4-nitro-1-phenylpyrazole?
The canonical SMILES for 3-methoxy-5-methyl-4-nitro-1-phenylpyrazole is COc1nn(-c2ccccc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 3-methoxy-5-methyl-4-nitro-1-phenylpyrazole?
The InChIKey is LXAKZUQRDLLHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3/c1-8-10(14(15)16)11(17-2)12-13(8)9-6-4-3-5-7-9/h3-7H,1-2H3.
What are the key properties of 3-methoxy-5-methyl-4-nitro-1-phenylpyrazole?
3-methoxy-5-methyl-4-nitro-1-phenylpyrazole has a molecular weight of 233.23 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-methyl-4-nitro-1-phenylpyrazole is sourced from PubChem (CID 134938375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).