1-[(3-methyl-4-nitrophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethylsulfanyl)pyrazole

C14H9F8N3O2S — CID 86656135

IUPAC1-[(3-methyl-4-nitrophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethylsulfanyl)pyrazole
SMILESCc1cc(Cn2nc(C(F)(F)C(F)(F)F)cc2SC(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H9F8N3O2S/c1-7-4-8(2-3-9(7)25(26)27)6-24-11(28-14(20,21)22)5-10(23-24)12(15,16)13(17,18)19/h2-5H,6H2,1H3
InChIKeyMSTRREPQAIHIFS-UHFFFAOYSA-N
MW435.30 g/mol
LogP5.41
Rot. Bonds5

About 1-[(3-methyl-4-nitrophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethylsulfanyl)pyrazole

1-[(3-methyl-4-nitrophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethylsulfanyl)pyrazole (PubChem CID 86656135) has the molecular formula C14H9F8N3O2S and a molecular weight of 435.30 g/mol. Its IUPAC name is 1-[(3-methyl-4-nitrophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethylsulfanyl)pyrazole.

Molecular Properties

Compound Name1-[(3-methyl-4-nitrophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethylsulfanyl)pyrazole
PubChem CID86656135
Molecular FormulaC14H9F8N3O2S
Molecular Weight435.30 g/mol
Exact Mass435.03
IUPAC Name1-[(3-methyl-4-nitrophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethylsulfanyl)pyrazole
SMILESCc1cc(Cn2nc(C(F)(F)C(F)(F)F)cc2SC(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H9F8N3O2S/c1-7-4-8(2-3-9(7)25(26)27)6-24-11(28-14(20,21)22)5-10(23-24)12(15,16)13(17,18)19/h2-5H,6H2,1H3
InChIKeyMSTRREPQAIHIFS-UHFFFAOYSA-N
XLogP5.41
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.30
LogP ≤ 55.41
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-methyl-4-nitrophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethylsulfanyl)pyrazole?
The IUPAC name of 1-[(3-methyl-4-nitrophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethylsulfanyl)pyrazole (CID 86656135) is 1-[(3-methyl-4-nitrophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethylsulfanyl)pyrazole.
What is the SMILES notation for 1-[(3-methyl-4-nitrophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethylsulfanyl)pyrazole?
The canonical SMILES for 1-[(3-methyl-4-nitrophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethylsulfanyl)pyrazole is Cc1cc(Cn2nc(C(F)(F)C(F)(F)F)cc2SC(F)(F)F)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[(3-methyl-4-nitrophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethylsulfanyl)pyrazole?
The InChIKey is MSTRREPQAIHIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F8N3O2S/c1-7-4-8(2-3-9(7)25(26)27)6-24-11(28-14(20,21)22)5-10(23-24)12(15,16)13(17,18)19/h2-5H,6H2,1H3.
What are the key properties of 1-[(3-methyl-4-nitrophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethylsulfanyl)pyrazole?
1-[(3-methyl-4-nitrophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethylsulfanyl)pyrazole has a molecular weight of 435.30 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methyl-4-nitrophenyl)methyl]-3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethylsulfanyl)pyrazole is sourced from PubChem (CID 86656135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).