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

C13H13F2N3O3S — CID 129164822

IUPAC5-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-nitro-1H-pyrazole
SMILESCC(C)Sc1ccc(OC(F)F)c(-c2[nH]ncc2[N+](=O)[O-])c1
InChIInChI=1S/C13H13F2N3O3S/c1-7(2)22-8-3-4-11(21-13(14)15)9(5-8)12-10(18(19)20)6-16-17-12/h3-7,13H,1-2H3,(H,16,17)
InChIKeyHSSDGSCONBSERO-UHFFFAOYSA-N
MW329.33 g/mol
LogP4.09
Rot. Bonds6

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

5-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-nitro-1H-pyrazole (PubChem CID 129164822) has the molecular formula C13H13F2N3O3S and a molecular weight of 329.33 g/mol. Its IUPAC name is 5-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-nitro-1H-pyrazole.

Molecular Properties

Compound Name5-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-nitro-1H-pyrazole
PubChem CID129164822
Molecular FormulaC13H13F2N3O3S
Molecular Weight329.33 g/mol
Exact Mass329.06
IUPAC Name5-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-nitro-1H-pyrazole
SMILESCC(C)Sc1ccc(OC(F)F)c(-c2[nH]ncc2[N+](=O)[O-])c1
InChIInChI=1S/C13H13F2N3O3S/c1-7(2)22-8-3-4-11(21-13(14)15)9(5-8)12-10(18(19)20)6-16-17-12/h3-7,13H,1-2H3,(H,16,17)
InChIKeyHSSDGSCONBSERO-UHFFFAOYSA-N
XLogP4.09
TPSA81.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 54.09
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-propan-2-ylsulfanylphenyl]-4-nitro-1H-pyrazole?
The IUPAC name of 5-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-nitro-1H-pyrazole (CID 129164822) is 5-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-nitro-1H-pyrazole.
What is the SMILES notation for 5-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-nitro-1H-pyrazole?
The canonical SMILES for 5-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-nitro-1H-pyrazole is CC(C)Sc1ccc(OC(F)F)c(-c2[nH]ncc2[N+](=O)[O-])c1.
What is the InChIKey of 5-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-nitro-1H-pyrazole?
The InChIKey is HSSDGSCONBSERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3O3S/c1-7(2)22-8-3-4-11(21-13(14)15)9(5-8)12-10(18(19)20)6-16-17-12/h3-7,13H,1-2H3,(H,16,17).
What are the key properties of 5-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-nitro-1H-pyrazole?
5-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-nitro-1H-pyrazole has a molecular weight of 329.33 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-nitro-1H-pyrazole is sourced from PubChem (CID 129164822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).