3-ethyl-5-(2-iodophenoxy)-1-methyl-4-nitropyrazole

C12H12IN3O3 — CID 66016742

IUPAC3-ethyl-5-(2-iodophenoxy)-1-methyl-4-nitropyrazole
SMILESCCc1nn(C)c(Oc2ccccc2I)c1[N+](=O)[O-]
InChIInChI=1S/C12H12IN3O3/c1-3-9-11(16(17)18)12(15(2)14-9)19-10-7-5-4-6-8(10)13/h4-7H,3H2,1-2H3
InChIKeyQUAVPBWKGFYAHF-UHFFFAOYSA-N
MW373.15 g/mol
LogP3.29
Rot. Bonds4

About 3-ethyl-5-(2-iodophenoxy)-1-methyl-4-nitropyrazole

3-ethyl-5-(2-iodophenoxy)-1-methyl-4-nitropyrazole (PubChem CID 66016742) has the molecular formula C12H12IN3O3 and a molecular weight of 373.15 g/mol. Its IUPAC name is 3-ethyl-5-(2-iodophenoxy)-1-methyl-4-nitropyrazole.

Molecular Properties

Compound Name3-ethyl-5-(2-iodophenoxy)-1-methyl-4-nitropyrazole
PubChem CID66016742
Molecular FormulaC12H12IN3O3
Molecular Weight373.15 g/mol
Exact Mass372.99
IUPAC Name3-ethyl-5-(2-iodophenoxy)-1-methyl-4-nitropyrazole
SMILESCCc1nn(C)c(Oc2ccccc2I)c1[N+](=O)[O-]
InChIInChI=1S/C12H12IN3O3/c1-3-9-11(16(17)18)12(15(2)14-9)19-10-7-5-4-6-8(10)13/h4-7H,3H2,1-2H3
InChIKeyQUAVPBWKGFYAHF-UHFFFAOYSA-N
XLogP3.29
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.15
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-5-(2-iodophenoxy)-1-methyl-4-nitropyrazole?
The IUPAC name of 3-ethyl-5-(2-iodophenoxy)-1-methyl-4-nitropyrazole (CID 66016742) is 3-ethyl-5-(2-iodophenoxy)-1-methyl-4-nitropyrazole.
What is the SMILES notation for 3-ethyl-5-(2-iodophenoxy)-1-methyl-4-nitropyrazole?
The canonical SMILES for 3-ethyl-5-(2-iodophenoxy)-1-methyl-4-nitropyrazole is CCc1nn(C)c(Oc2ccccc2I)c1[N+](=O)[O-].
What is the InChIKey of 3-ethyl-5-(2-iodophenoxy)-1-methyl-4-nitropyrazole?
The InChIKey is QUAVPBWKGFYAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12IN3O3/c1-3-9-11(16(17)18)12(15(2)14-9)19-10-7-5-4-6-8(10)13/h4-7H,3H2,1-2H3.
What are the key properties of 3-ethyl-5-(2-iodophenoxy)-1-methyl-4-nitropyrazole?
3-ethyl-5-(2-iodophenoxy)-1-methyl-4-nitropyrazole has a molecular weight of 373.15 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-(2-iodophenoxy)-1-methyl-4-nitropyrazole is sourced from PubChem (CID 66016742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).