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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Related Compounds

tert-butyl 2-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-nitropyrazol-1-yl]acetate
CID 129164804
1-(difluoromethoxy)-2-methyl-4-propan-2-ylsulfanylbenzene
CID 130358860
1-(2-nitro-4-propan-2-ylsulfanylphenyl)ethanone
CID 104529957
2-[[5-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 140912300
4-(difluoromethylsulfanyl)-2-methoxy-1-nitrobenzene
CID 176906431
5-[2,5-bis(difluoromethoxy)phenyl]-4-(1H-pyrazol-5-yl)-1H-pyrazole
CID 175714814
1,2-dibromo-4-(difluoromethoxy)-5-nitrobenzene
CID 118802196
5-(2,4-dichloro-5-fluorophenyl)-4-nitro-1H-pyrazole
CID 61394838
N-[5-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129164797
1-(difluoromethoxy)-4,5-difluoro-2-nitrobenzene
CID 118835888
1-nitro-3-propan-2-ylsulfanylbenzene
CID 12505027
2-[3-(difluoromethoxy)-4-nitrophenyl]sulfanyl-5-(2-methylphenyl)-1,3,4-oxadiazole
CID 133425713

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).