5-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-4-nitro-1H-pyrazole

C11H9F2N3O3S — CID 129164793

IUPAC5-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-4-nitro-1H-pyrazole
SMILESCSc1ccc(OC(F)F)c(-c2[nH]ncc2[N+](=O)[O-])c1
InChIInChI=1S/C11H9F2N3O3S/c1-20-6-2-3-9(19-11(12)13)7(4-6)10-8(16(17)18)5-14-15-10/h2-5,11H,1H3,(H,14,15)
InChIKeyOZJWPBVGKUGCDR-UHFFFAOYSA-N
MW301.27 g/mol
LogP3.31
Rot. Bonds5

About 5-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-4-nitro-1H-pyrazole

5-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-4-nitro-1H-pyrazole (PubChem CID 129164793) has the molecular formula C11H9F2N3O3S and a molecular weight of 301.27 g/mol. Its IUPAC name is 5-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-4-nitro-1H-pyrazole.

Molecular Properties

Compound Name5-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-4-nitro-1H-pyrazole
PubChem CID129164793
Molecular FormulaC11H9F2N3O3S
Molecular Weight301.27 g/mol
Exact Mass301.03
IUPAC Name5-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-4-nitro-1H-pyrazole
SMILESCSc1ccc(OC(F)F)c(-c2[nH]ncc2[N+](=O)[O-])c1
InChIInChI=1S/C11H9F2N3O3S/c1-20-6-2-3-9(19-11(12)13)7(4-6)10-8(16(17)18)5-14-15-10/h2-5,11H,1H3,(H,14,15)
InChIKeyOZJWPBVGKUGCDR-UHFFFAOYSA-N
XLogP3.31
TPSA81.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 53.31
H-Bond Donors ≤ 51
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-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-4-nitro-1H-pyrazole?
The IUPAC name of 5-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-4-nitro-1H-pyrazole (CID 129164793) is 5-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-4-nitro-1H-pyrazole.
What is the SMILES notation for 5-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-4-nitro-1H-pyrazole?
The canonical SMILES for 5-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-4-nitro-1H-pyrazole is CSc1ccc(OC(F)F)c(-c2[nH]ncc2[N+](=O)[O-])c1.
What is the InChIKey of 5-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-4-nitro-1H-pyrazole?
The InChIKey is OZJWPBVGKUGCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2N3O3S/c1-20-6-2-3-9(19-11(12)13)7(4-6)10-8(16(17)18)5-14-15-10/h2-5,11H,1H3,(H,14,15).
What are the key properties of 5-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-4-nitro-1H-pyrazole?
5-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-4-nitro-1H-pyrazole has a molecular weight of 301.27 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-4-nitro-1H-pyrazole is sourced from PubChem (CID 129164793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).