5-methyl-2-(4-pentylcyclohexyl)-4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]-1H-pyrazol-3-one

C28H33F3N6O — CID 136626014

IUPAC5-methyl-2-(4-pentylcyclohexyl)-4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]-1H-pyrazol-3-one
SMILESCCCCCC1CCC(n2[nH]c(C)c(/N=N/c3ccc(/N=N/c4ccc(C(F)(F)F)cc4)cc3)c2=O)CC1
InChIInChI=1S/C28H33F3N6O/c1-3-4-5-6-20-7-17-25(18-8-20)37-27(38)26(19(2)36-37)35-34-24-15-13-23(14-16-24)33-32-22-11-9-21(10-12-22)28(29,30)31/h9-16,20,25,36H,3-8,17-18H2,1-2H3/b33-32+,35-34+
InChIKeyFHEDFWBGDNNGLJ-VPHDGDOJSA-N
MW526.61 g/mol
LogP9.65
Rot. Bonds9

About 5-methyl-2-(4-pentylcyclohexyl)-4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]-1H-pyrazol-3-one

5-methyl-2-(4-pentylcyclohexyl)-4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]-1H-pyrazol-3-one (PubChem CID 136626014) has the molecular formula C28H33F3N6O and a molecular weight of 526.61 g/mol. Its IUPAC name is 5-methyl-2-(4-pentylcyclohexyl)-4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-2-(4-pentylcyclohexyl)-4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]-1H-pyrazol-3-one
PubChem CID136626014
Molecular FormulaC28H33F3N6O
Molecular Weight526.61 g/mol
Exact Mass526.27
IUPAC Name5-methyl-2-(4-pentylcyclohexyl)-4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]-1H-pyrazol-3-one
SMILESCCCCCC1CCC(n2[nH]c(C)c(/N=N/c3ccc(/N=N/c4ccc(C(F)(F)F)cc4)cc3)c2=O)CC1
InChIInChI=1S/C28H33F3N6O/c1-3-4-5-6-20-7-17-25(18-8-20)37-27(38)26(19(2)36-37)35-34-24-15-13-23(14-16-24)33-32-22-11-9-21(10-12-22)28(29,30)31/h9-16,20,25,36H,3-8,17-18H2,1-2H3/b33-32+,35-34+
InChIKeyFHEDFWBGDNNGLJ-VPHDGDOJSA-N
XLogP9.65
TPSA87.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.61
LogP ≤ 59.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-methyl-2-(4-pentylcyclohexyl)-4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]-1H-pyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(4-pentylcyclohexyl)-4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]-1H-pyrazol-3-one?
The IUPAC name of 5-methyl-2-(4-pentylcyclohexyl)-4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]-1H-pyrazol-3-one (CID 136626014) is 5-methyl-2-(4-pentylcyclohexyl)-4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]-1H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-2-(4-pentylcyclohexyl)-4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]-1H-pyrazol-3-one?
The canonical SMILES for 5-methyl-2-(4-pentylcyclohexyl)-4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]-1H-pyrazol-3-one is CCCCCC1CCC(n2[nH]c(C)c(/N=N/c3ccc(/N=N/c4ccc(C(F)(F)F)cc4)cc3)c2=O)CC1.
What is the InChIKey of 5-methyl-2-(4-pentylcyclohexyl)-4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]-1H-pyrazol-3-one?
The InChIKey is FHEDFWBGDNNGLJ-VPHDGDOJSA-N. The full InChI is InChI=1S/C28H33F3N6O/c1-3-4-5-6-20-7-17-25(18-8-20)37-27(38)26(19(2)36-37)35-34-24-15-13-23(14-16-24)33-32-22-11-9-21(10-12-22)28(29,30)31/h9-16,20,25,36H,3-8,17-18H2,1-2H3/b33-32+,35-34+.
What are the key properties of 5-methyl-2-(4-pentylcyclohexyl)-4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]-1H-pyrazol-3-one?
5-methyl-2-(4-pentylcyclohexyl)-4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]-1H-pyrazol-3-one has a molecular weight of 526.61 g/mol, XLogP of 9.65, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(4-pentylcyclohexyl)-4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]-1H-pyrazol-3-one is sourced from PubChem (CID 136626014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).