[3,5-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-yl]-(4-nitrophenyl)diazene

C17H10F5N5O2 — CID 139071506

IUPAC[3,5-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-yl]-(4-nitrophenyl)diazene
SMILESCc1nn(-c2c(F)c(F)c(F)c(F)c2F)c(C)c1/N=N/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H10F5N5O2/c1-7-16(24-23-9-3-5-10(6-4-9)27(28)29)8(2)26(25-7)17-14(21)12(19)11(18)13(20)15(17)22/h3-6H,1-2H3/b24-23+
InChIKeyOBSOUOPDLKLCGZ-WCWDXBQESA-N
MW411.29 g/mol
LogP5.51
Rot. Bonds4

About [3,5-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-yl]-(4-nitrophenyl)diazene

[3,5-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-yl]-(4-nitrophenyl)diazene (PubChem CID 139071506) has the molecular formula C17H10F5N5O2 and a molecular weight of 411.29 g/mol. Its IUPAC name is [3,5-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-yl]-(4-nitrophenyl)diazene.

Molecular Properties

Compound Name[3,5-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-yl]-(4-nitrophenyl)diazene
PubChem CID139071506
Molecular FormulaC17H10F5N5O2
Molecular Weight411.29 g/mol
Exact Mass411.08
IUPAC Name[3,5-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-yl]-(4-nitrophenyl)diazene
SMILESCc1nn(-c2c(F)c(F)c(F)c(F)c2F)c(C)c1/N=N/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H10F5N5O2/c1-7-16(24-23-9-3-5-10(6-4-9)27(28)29)8(2)26(25-7)17-14(21)12(19)11(18)13(20)15(17)22/h3-6H,1-2H3/b24-23+
InChIKeyOBSOUOPDLKLCGZ-WCWDXBQESA-N
XLogP5.51
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.29
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

3,5-dimethyl-1-(2-nitrophenyl)-1H-pyrazole
CID 676927
3,5-Dimethyl-4-nitro-1-phenyl-1H-pyrazole
CID 796703
N-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]acetamide
CID 802519
3,5-Dimethyl-1-(4-nitrophenyl)-1H-pyrazole
CID 252929
3,5-Dimethyl-4-nitroso-1-phenylpyrazole
CID 12853
1-[3-(3,5-Dimethylpyrazol-1-yl)-4-nitrophenyl]-4-methylpiperazine
CID 2845118
5-(4-Fluoro-phenyl)-1-(4-nitro-phenyl)-3-trifluoromethyl-1H-pyrazole
CID 11792223
1-(2,4-Dinitrophenyl)-3,5-dimethylpyrazole
CID 344769
Pyrazole, 3,4,5-trimethyl-1-(p-nitro)phenyl-
CID 12888152
1-(4-Fluorophenyl)-3,5-dimethyl-4-(3-nitrophenyl)pyrazole
CID 764514
4-Fluoro-3-methyl-1-(4-nitrophenyl)-5-phenylpyrazole
CID 135063695
Pyrazole, 3,4,5-trimethyl-1-(2,4-dinitro)phenyl-
CID 15189211

Frequently Asked Questions

What is the IUPAC name of [3,5-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-yl]-(4-nitrophenyl)diazene?
The IUPAC name of [3,5-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-yl]-(4-nitrophenyl)diazene (CID 139071506) is [3,5-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-yl]-(4-nitrophenyl)diazene.
What is the SMILES notation for [3,5-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-yl]-(4-nitrophenyl)diazene?
The canonical SMILES for [3,5-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-yl]-(4-nitrophenyl)diazene is Cc1nn(-c2c(F)c(F)c(F)c(F)c2F)c(C)c1/N=N/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [3,5-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-yl]-(4-nitrophenyl)diazene?
The InChIKey is OBSOUOPDLKLCGZ-WCWDXBQESA-N. The full InChI is InChI=1S/C17H10F5N5O2/c1-7-16(24-23-9-3-5-10(6-4-9)27(28)29)8(2)26(25-7)17-14(21)12(19)11(18)13(20)15(17)22/h3-6H,1-2H3/b24-23+.
What are the key properties of [3,5-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-yl]-(4-nitrophenyl)diazene?
[3,5-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-yl]-(4-nitrophenyl)diazene has a molecular weight of 411.29 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-yl]-(4-nitrophenyl)diazene is sourced from PubChem (CID 139071506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).