3-[3-[3-[5-[(2,3-dimethylcyclohepta-1,4,6-trien-1-yl)-hydroxymethyl]-2-fluorophenyl]-2-methylbutanoyl]-1-methyl-5-(trifluoromethyl)pyrazol-2-ium-2-yl]benzonitrile

C33H32F4N3O2+ — CID 123446515

IUPAC3-[3-[3-[5-[(2,3-dimethylcyclohepta-1,4,6-trien-1-yl)-hydroxymethyl]-2-fluorophenyl]-2-methylbutanoyl]-1-methyl-5-(trifluoromethyl)pyrazol-2-ium-2-yl]benzonitrile
SMILESCC1=C(C(O)c2ccc(F)c(C(C)C(C)C(=O)c3cc(C(F)(F)F)n(C)[n+]3-c3cccc(C#N)c3)c2)C=CC=CC1C
InChIInChI=1S/C33H32F4N3O2/c1-19-9-6-7-12-26(20(19)2)32(42)24-13-14-28(34)27(16-24)21(3)22(4)31(41)29-17-30(33(35,36)37)39(5)40(29)25-11-8-10-23(15-25)18-38/h6-17,19,21-22,32,42H,1-5H3/q+1
InChIKeyACPHAZCFDAKZKU-UHFFFAOYSA-N
MW578.63 g/mol
LogP7.07
Rot. Bonds7

About 3-[3-[3-[5-[(2,3-dimethylcyclohepta-1,4,6-trien-1-yl)-hydroxymethyl]-2-fluorophenyl]-2-methylbutanoyl]-1-methyl-5-(trifluoromethyl)pyrazol-2-ium-2-yl]benzonitrile

3-[3-[3-[5-[(2,3-dimethylcyclohepta-1,4,6-trien-1-yl)-hydroxymethyl]-2-fluorophenyl]-2-methylbutanoyl]-1-methyl-5-(trifluoromethyl)pyrazol-2-ium-2-yl]benzonitrile (PubChem CID 123446515) has the molecular formula C33H32F4N3O2+ and a molecular weight of 578.63 g/mol. Its IUPAC name is 3-[3-[3-[5-[(2,3-dimethylcyclohepta-1,4,6-trien-1-yl)-hydroxymethyl]-2-fluorophenyl]-2-methylbutanoyl]-1-methyl-5-(trifluoromethyl)pyrazol-2-ium-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[3-[3-[5-[(2,3-dimethylcyclohepta-1,4,6-trien-1-yl)-hydroxymethyl]-2-fluorophenyl]-2-methylbutanoyl]-1-methyl-5-(trifluoromethyl)pyrazol-2-ium-2-yl]benzonitrile
PubChem CID123446515
Molecular FormulaC33H32F4N3O2+
Molecular Weight578.63 g/mol
Exact Mass578.24
IUPAC Name3-[3-[3-[5-[(2,3-dimethylcyclohepta-1,4,6-trien-1-yl)-hydroxymethyl]-2-fluorophenyl]-2-methylbutanoyl]-1-methyl-5-(trifluoromethyl)pyrazol-2-ium-2-yl]benzonitrile
SMILESCC1=C(C(O)c2ccc(F)c(C(C)C(C)C(=O)c3cc(C(F)(F)F)n(C)[n+]3-c3cccc(C#N)c3)c2)C=CC=CC1C
InChIInChI=1S/C33H32F4N3O2/c1-19-9-6-7-12-26(20(19)2)32(42)24-13-14-28(34)27(16-24)21(3)22(4)31(41)29-17-30(33(35,36)37)39(5)40(29)25-11-8-10-23(15-25)18-38/h6-17,19,21-22,32,42H,1-5H3/q+1
InChIKeyACPHAZCFDAKZKU-UHFFFAOYSA-N
XLogP7.07
TPSA69.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.63
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[5-[(2,3-dimethylcyclohepta-1,4,6-trien-1-yl)-hydroxymethyl]-2-fluorophenyl]-2-methylbutanoyl]-1-methyl-5-(trifluoromethyl)pyrazol-2-ium-2-yl]benzonitrile?
The IUPAC name of 3-[3-[3-[5-[(2,3-dimethylcyclohepta-1,4,6-trien-1-yl)-hydroxymethyl]-2-fluorophenyl]-2-methylbutanoyl]-1-methyl-5-(trifluoromethyl)pyrazol-2-ium-2-yl]benzonitrile (CID 123446515) is 3-[3-[3-[5-[(2,3-dimethylcyclohepta-1,4,6-trien-1-yl)-hydroxymethyl]-2-fluorophenyl]-2-methylbutanoyl]-1-methyl-5-(trifluoromethyl)pyrazol-2-ium-2-yl]benzonitrile.
What is the SMILES notation for 3-[3-[3-[5-[(2,3-dimethylcyclohepta-1,4,6-trien-1-yl)-hydroxymethyl]-2-fluorophenyl]-2-methylbutanoyl]-1-methyl-5-(trifluoromethyl)pyrazol-2-ium-2-yl]benzonitrile?
The canonical SMILES for 3-[3-[3-[5-[(2,3-dimethylcyclohepta-1,4,6-trien-1-yl)-hydroxymethyl]-2-fluorophenyl]-2-methylbutanoyl]-1-methyl-5-(trifluoromethyl)pyrazol-2-ium-2-yl]benzonitrile is CC1=C(C(O)c2ccc(F)c(C(C)C(C)C(=O)c3cc(C(F)(F)F)n(C)[n+]3-c3cccc(C#N)c3)c2)C=CC=CC1C.
What is the InChIKey of 3-[3-[3-[5-[(2,3-dimethylcyclohepta-1,4,6-trien-1-yl)-hydroxymethyl]-2-fluorophenyl]-2-methylbutanoyl]-1-methyl-5-(trifluoromethyl)pyrazol-2-ium-2-yl]benzonitrile?
The InChIKey is ACPHAZCFDAKZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F4N3O2/c1-19-9-6-7-12-26(20(19)2)32(42)24-13-14-28(34)27(16-24)21(3)22(4)31(41)29-17-30(33(35,36)37)39(5)40(29)25-11-8-10-23(15-25)18-38/h6-17,19,21-22,32,42H,1-5H3/q+1.
What are the key properties of 3-[3-[3-[5-[(2,3-dimethylcyclohepta-1,4,6-trien-1-yl)-hydroxymethyl]-2-fluorophenyl]-2-methylbutanoyl]-1-methyl-5-(trifluoromethyl)pyrazol-2-ium-2-yl]benzonitrile?
3-[3-[3-[5-[(2,3-dimethylcyclohepta-1,4,6-trien-1-yl)-hydroxymethyl]-2-fluorophenyl]-2-methylbutanoyl]-1-methyl-5-(trifluoromethyl)pyrazol-2-ium-2-yl]benzonitrile has a molecular weight of 578.63 g/mol, XLogP of 7.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[5-[(2,3-dimethylcyclohepta-1,4,6-trien-1-yl)-hydroxymethyl]-2-fluorophenyl]-2-methylbutanoyl]-1-methyl-5-(trifluoromethyl)pyrazol-2-ium-2-yl]benzonitrile is sourced from PubChem (CID 123446515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).