5-methoxy-4-nitro-1-(2,4,6-trichlorophenyl)pyrazole

C10H6Cl3N3O3 — CID 21292470

IUPAC5-methoxy-4-nitro-1-(2,4,6-trichlorophenyl)pyrazole
SMILESCOc1c([N+](=O)[O-])cnn1-c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C10H6Cl3N3O3/c1-19-10-8(16(17)18)4-14-15(10)9-6(12)2-5(11)3-7(9)13/h2-4H,1H3
InChIKeyKWQLALBTTYMVGW-UHFFFAOYSA-N
MW322.54 g/mol
LogP3.75
Rot. Bonds3

About 5-methoxy-4-nitro-1-(2,4,6-trichlorophenyl)pyrazole

5-methoxy-4-nitro-1-(2,4,6-trichlorophenyl)pyrazole (PubChem CID 21292470) has the molecular formula C10H6Cl3N3O3 and a molecular weight of 322.54 g/mol. Its IUPAC name is 5-methoxy-4-nitro-1-(2,4,6-trichlorophenyl)pyrazole.

Molecular Properties

Compound Name5-methoxy-4-nitro-1-(2,4,6-trichlorophenyl)pyrazole
PubChem CID21292470
Molecular FormulaC10H6Cl3N3O3
Molecular Weight322.54 g/mol
Exact Mass320.95
IUPAC Name5-methoxy-4-nitro-1-(2,4,6-trichlorophenyl)pyrazole
SMILESCOc1c([N+](=O)[O-])cnn1-c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C10H6Cl3N3O3/c1-19-10-8(16(17)18)4-14-15(10)9-6(12)2-5(11)3-7(9)13/h2-4H,1H3
InChIKeyKWQLALBTTYMVGW-UHFFFAOYSA-N
XLogP3.75
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.54
LogP ≤ 53.75
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 5-methoxy-4-nitro-1-(2,4,6-trichlorophenyl)pyrazole?
The IUPAC name of 5-methoxy-4-nitro-1-(2,4,6-trichlorophenyl)pyrazole (CID 21292470) is 5-methoxy-4-nitro-1-(2,4,6-trichlorophenyl)pyrazole.
What is the SMILES notation for 5-methoxy-4-nitro-1-(2,4,6-trichlorophenyl)pyrazole?
The canonical SMILES for 5-methoxy-4-nitro-1-(2,4,6-trichlorophenyl)pyrazole is COc1c([N+](=O)[O-])cnn1-c1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 5-methoxy-4-nitro-1-(2,4,6-trichlorophenyl)pyrazole?
The InChIKey is KWQLALBTTYMVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl3N3O3/c1-19-10-8(16(17)18)4-14-15(10)9-6(12)2-5(11)3-7(9)13/h2-4H,1H3.
What are the key properties of 5-methoxy-4-nitro-1-(2,4,6-trichlorophenyl)pyrazole?
5-methoxy-4-nitro-1-(2,4,6-trichlorophenyl)pyrazole has a molecular weight of 322.54 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-nitro-1-(2,4,6-trichlorophenyl)pyrazole is sourced from PubChem (CID 21292470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).