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

C17H11F5N4O — CID 156631068

IUPAC4-[[3,5-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-yl]diazenyl]phenol
SMILESCc1nn(-c2c(F)c(F)c(F)c(F)c2F)c(C)c1/N=N/c1ccc(O)cc1
InChIInChI=1S/C17H11F5N4O/c1-7-16(24-23-9-3-5-10(27)6-4-9)8(2)26(25-7)17-14(21)12(19)11(18)13(20)15(17)22/h3-6,27H,1-2H3/b24-23+
InChIKeyDRNJRQWGXWCXRO-WCWDXBQESA-N
MW382.29 g/mol
LogP5.31
Rot. Bonds3

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

4-[[3,5-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-yl]diazenyl]phenol (PubChem CID 156631068) has the molecular formula C17H11F5N4O and a molecular weight of 382.29 g/mol. Its IUPAC name is 4-[[3,5-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-yl]diazenyl]phenol.

Molecular Properties

Compound Name4-[[3,5-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-yl]diazenyl]phenol
PubChem CID156631068
Molecular FormulaC17H11F5N4O
Molecular Weight382.29 g/mol
Exact Mass382.09
IUPAC Name4-[[3,5-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-yl]diazenyl]phenol
SMILESCc1nn(-c2c(F)c(F)c(F)c(F)c2F)c(C)c1/N=N/c1ccc(O)cc1
InChIInChI=1S/C17H11F5N4O/c1-7-16(24-23-9-3-5-10(27)6-4-9)8(2)26(25-7)17-14(21)12(19)11(18)13(20)15(17)22/h3-6,27H,1-2H3/b24-23+
InChIKeyDRNJRQWGXWCXRO-WCWDXBQESA-N
XLogP5.31
TPSA62.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.29
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

4-(5-Methyl-4-phenyl-1H-1,2,3-triazol-1-yl)phenol
CID 13031173
4-(3,5-dimethyl-1H-pyrazol-1-yl)phenol
CID 13019914
(e)-4-((3,5-Dimethyl-1-(4-(trifluoromethyl)phenyl)-1h-pyrazol-4-yl)diazenyl)phenol
CID 156631018
4-[(4-Hydroxyphenyl)diazenyl]-3,5-dimethylpyrazole-1-carbodithioic acid
CID 337711
4-[5-[(E)-2-phenylethenyl]-3-(trifluoromethyl)pyrazol-1-yl]phenol
CID 58948777
2-(3,5-Dimethyl-1H-pyrazol-1-yl)-4-fluorophenol
CID 60143377
2-(5-Methyl-3-trifluoromethyl-1H-pyrazol-1-yl)phenol
CID 60143378
2-[3,5-Bis(trifluoromethyl)pyrazol-1-yl]phenol
CID 60143379
2-(3,5-Dimethylpyrazol-1-yl)-5-fluorophenol
CID 60143700
2-(4-Fluoro-3,5-dimethyl-1H-pyrazol-1-yl)phenol
CID 60144049
4-(3-Methyl-5-trifluoromethyl-pyrazol-1-yl)-phenol
CID 66738948
4-(5-Trifluoromethyl-pyrazol-1-yl)phenol
CID 66739088

Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-yl]diazenyl]phenol?
The IUPAC name of 4-[[3,5-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-yl]diazenyl]phenol (CID 156631068) is 4-[[3,5-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-yl]diazenyl]phenol.
What is the SMILES notation for 4-[[3,5-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-yl]diazenyl]phenol?
The canonical SMILES for 4-[[3,5-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-yl]diazenyl]phenol is Cc1nn(-c2c(F)c(F)c(F)c(F)c2F)c(C)c1/N=N/c1ccc(O)cc1.
What is the InChIKey of 4-[[3,5-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-yl]diazenyl]phenol?
The InChIKey is DRNJRQWGXWCXRO-WCWDXBQESA-N. The full InChI is InChI=1S/C17H11F5N4O/c1-7-16(24-23-9-3-5-10(27)6-4-9)8(2)26(25-7)17-14(21)12(19)11(18)13(20)15(17)22/h3-6,27H,1-2H3/b24-23+.
What are the key properties of 4-[[3,5-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-yl]diazenyl]phenol?
4-[[3,5-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-yl]diazenyl]phenol has a molecular weight of 382.29 g/mol, XLogP of 5.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-dimethyl-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-yl]diazenyl]phenol is sourced from PubChem (CID 156631068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).