4-(3-fluoro-5-nitrophenyl)sulfanyl-1-methylpyrazole

C10H8FN3O2S — CID 80749293

IUPAC4-(3-fluoro-5-nitrophenyl)sulfanyl-1-methylpyrazole
SMILESCn1cc(Sc2cc(F)cc([N+](=O)[O-])c2)cn1
InChIInChI=1S/C10H8FN3O2S/c1-13-6-10(5-12-13)17-9-3-7(11)2-8(4-9)14(15)16/h2-6H,1H3
InChIKeyJZWCBUYZLUAJJL-UHFFFAOYSA-N
MW253.26 g/mol
LogP2.62
Rot. Bonds3

About 4-(3-fluoro-5-nitrophenyl)sulfanyl-1-methylpyrazole

4-(3-fluoro-5-nitrophenyl)sulfanyl-1-methylpyrazole (PubChem CID 80749293) has the molecular formula C10H8FN3O2S and a molecular weight of 253.26 g/mol. Its IUPAC name is 4-(3-fluoro-5-nitrophenyl)sulfanyl-1-methylpyrazole.

Molecular Properties

Compound Name4-(3-fluoro-5-nitrophenyl)sulfanyl-1-methylpyrazole
PubChem CID80749293
Molecular FormulaC10H8FN3O2S
Molecular Weight253.26 g/mol
Exact Mass253.03
IUPAC Name4-(3-fluoro-5-nitrophenyl)sulfanyl-1-methylpyrazole
SMILESCn1cc(Sc2cc(F)cc([N+](=O)[O-])c2)cn1
InChIInChI=1S/C10H8FN3O2S/c1-13-6-10(5-12-13)17-9-3-7(11)2-8(4-9)14(15)16/h2-6H,1H3
InChIKeyJZWCBUYZLUAJJL-UHFFFAOYSA-N
XLogP2.62
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 52.62
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 4-(3-fluoro-5-nitrophenyl)sulfanyl-1-methylpyrazole?
The IUPAC name of 4-(3-fluoro-5-nitrophenyl)sulfanyl-1-methylpyrazole (CID 80749293) is 4-(3-fluoro-5-nitrophenyl)sulfanyl-1-methylpyrazole.
What is the SMILES notation for 4-(3-fluoro-5-nitrophenyl)sulfanyl-1-methylpyrazole?
The canonical SMILES for 4-(3-fluoro-5-nitrophenyl)sulfanyl-1-methylpyrazole is Cn1cc(Sc2cc(F)cc([N+](=O)[O-])c2)cn1.
What is the InChIKey of 4-(3-fluoro-5-nitrophenyl)sulfanyl-1-methylpyrazole?
The InChIKey is JZWCBUYZLUAJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FN3O2S/c1-13-6-10(5-12-13)17-9-3-7(11)2-8(4-9)14(15)16/h2-6H,1H3.
What are the key properties of 4-(3-fluoro-5-nitrophenyl)sulfanyl-1-methylpyrazole?
4-(3-fluoro-5-nitrophenyl)sulfanyl-1-methylpyrazole has a molecular weight of 253.26 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-5-nitrophenyl)sulfanyl-1-methylpyrazole is sourced from PubChem (CID 80749293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).