1-(3-methyl-4-nitrophenyl)-3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)pyrazole

C13H7F8N3O2 — CID 59210421

IUPAC1-(3-methyl-4-nitrophenyl)-3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)pyrazole
SMILESCc1cc(-n2nc(C(F)(F)C(F)(F)F)cc2C(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H7F8N3O2/c1-6-4-7(2-3-8(6)24(25)26)23-10(12(16,17)18)5-9(22-23)11(14,15)13(19,20)21/h2-5H,1H3
InChIKeyXBADYYHXODXTJY-UHFFFAOYSA-N
MW389.20 g/mol
LogP4.76
Rot. Bonds3

About 1-(3-methyl-4-nitrophenyl)-3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)pyrazole

1-(3-methyl-4-nitrophenyl)-3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)pyrazole (PubChem CID 59210421) has the molecular formula C13H7F8N3O2 and a molecular weight of 389.20 g/mol. Its IUPAC name is 1-(3-methyl-4-nitrophenyl)-3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-(3-methyl-4-nitrophenyl)-3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)pyrazole
PubChem CID59210421
Molecular FormulaC13H7F8N3O2
Molecular Weight389.20 g/mol
Exact Mass389.04
IUPAC Name1-(3-methyl-4-nitrophenyl)-3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)pyrazole
SMILESCc1cc(-n2nc(C(F)(F)C(F)(F)F)cc2C(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H7F8N3O2/c1-6-4-7(2-3-8(6)24(25)26)23-10(12(16,17)18)5-9(22-23)11(14,15)13(19,20)21/h2-5H,1H3
InChIKeyXBADYYHXODXTJY-UHFFFAOYSA-N
XLogP4.76
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.20
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)pyrazole?
The IUPAC name of 1-(3-methyl-4-nitrophenyl)-3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)pyrazole (CID 59210421) is 1-(3-methyl-4-nitrophenyl)-3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-(3-methyl-4-nitrophenyl)-3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-(3-methyl-4-nitrophenyl)-3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)pyrazole is Cc1cc(-n2nc(C(F)(F)C(F)(F)F)cc2C(F)(F)F)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(3-methyl-4-nitrophenyl)-3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)pyrazole?
The InChIKey is XBADYYHXODXTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F8N3O2/c1-6-4-7(2-3-8(6)24(25)26)23-10(12(16,17)18)5-9(22-23)11(14,15)13(19,20)21/h2-5H,1H3.
What are the key properties of 1-(3-methyl-4-nitrophenyl)-3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)pyrazole?
1-(3-methyl-4-nitrophenyl)-3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)pyrazole has a molecular weight of 389.20 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-4-nitrophenyl)-3-(1,1,2,2,2-pentafluoroethyl)-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 59210421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).