5-(3-fluoro-5-nitrophenyl)sulfanyl-1,3-dimethylpyrazole

C11H10FN3O2S — CID 80747908

IUPAC5-(3-fluoro-5-nitrophenyl)sulfanyl-1,3-dimethylpyrazole
SMILESCc1cc(Sc2cc(F)cc([N+](=O)[O-])c2)n(C)n1
InChIInChI=1S/C11H10FN3O2S/c1-7-3-11(14(2)13-7)18-10-5-8(12)4-9(6-10)15(16)17/h3-6H,1-2H3
InChIKeyVITLMVCDHWNVPG-UHFFFAOYSA-N
MW267.29 g/mol
LogP2.93
Rot. Bonds3

About 5-(3-fluoro-5-nitrophenyl)sulfanyl-1,3-dimethylpyrazole

5-(3-fluoro-5-nitrophenyl)sulfanyl-1,3-dimethylpyrazole (PubChem CID 80747908) has the molecular formula C11H10FN3O2S and a molecular weight of 267.29 g/mol. Its IUPAC name is 5-(3-fluoro-5-nitrophenyl)sulfanyl-1,3-dimethylpyrazole.

Molecular Properties

Compound Name5-(3-fluoro-5-nitrophenyl)sulfanyl-1,3-dimethylpyrazole
PubChem CID80747908
Molecular FormulaC11H10FN3O2S
Molecular Weight267.29 g/mol
Exact Mass267.05
IUPAC Name5-(3-fluoro-5-nitrophenyl)sulfanyl-1,3-dimethylpyrazole
SMILESCc1cc(Sc2cc(F)cc([N+](=O)[O-])c2)n(C)n1
InChIInChI=1S/C11H10FN3O2S/c1-7-3-11(14(2)13-7)18-10-5-8(12)4-9(6-10)15(16)17/h3-6H,1-2H3
InChIKeyVITLMVCDHWNVPG-UHFFFAOYSA-N
XLogP2.93
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.93
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-(3-fluoro-5-nitrophenyl)sulfanyl-1,3-dimethylpyrazole?
The IUPAC name of 5-(3-fluoro-5-nitrophenyl)sulfanyl-1,3-dimethylpyrazole (CID 80747908) is 5-(3-fluoro-5-nitrophenyl)sulfanyl-1,3-dimethylpyrazole.
What is the SMILES notation for 5-(3-fluoro-5-nitrophenyl)sulfanyl-1,3-dimethylpyrazole?
The canonical SMILES for 5-(3-fluoro-5-nitrophenyl)sulfanyl-1,3-dimethylpyrazole is Cc1cc(Sc2cc(F)cc([N+](=O)[O-])c2)n(C)n1.
What is the InChIKey of 5-(3-fluoro-5-nitrophenyl)sulfanyl-1,3-dimethylpyrazole?
The InChIKey is VITLMVCDHWNVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O2S/c1-7-3-11(14(2)13-7)18-10-5-8(12)4-9(6-10)15(16)17/h3-6H,1-2H3.
What are the key properties of 5-(3-fluoro-5-nitrophenyl)sulfanyl-1,3-dimethylpyrazole?
5-(3-fluoro-5-nitrophenyl)sulfanyl-1,3-dimethylpyrazole has a molecular weight of 267.29 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoro-5-nitrophenyl)sulfanyl-1,3-dimethylpyrazole is sourced from PubChem (CID 80747908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).