(1R)-4-[4-[1-[2,2-dimethylpropyl(prop-2-enyl)amino]ethenyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylcyclohexane-1-carboxylic acid

C22H32F3N3O2 — CID 144911020

About (1R)-4-[4-[1-[2,2-dimethylpropyl(prop-2-enyl)amino]ethenyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylcyclohexane-1-carboxylic acid

(1R)-4-[4-[1-[2,2-dimethylpropyl(prop-2-enyl)amino]ethenyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylcyclohexane-1-carboxylic acid (PubChem CID 144911020) has the molecular formula C22H32F3N3O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is (1R)-4-[4-[1-[2,2-dimethylpropyl(prop-2-enyl)amino]ethenyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylcyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R)-4-[4-[1-[2,2-dimethylpropyl(prop-2-enyl)amino]ethenyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylcyclohexane-1-carboxylic acid
• PubChem CID: 144911020
• Molecular Formula: C22H32F3N3O2
• Molecular Weight: 427.51 g/mol
• Exact Mass: 427.24
• IUPAC Name: (1R)-4-[4-[1-[2,2-dimethylpropyl(prop-2-enyl)amino]ethenyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylcyclohexane-1-carboxylic acid
• SMILES: C=CCN(CC(C)(C)C)C(=C)c1cnn(C2CC[C@@H](C(=O)O)C(C)C2)c1C(F)(F)F
• InChI: InChI=1S/C22H32F3N3O2/c1-7-10-27(13-21(4,5)6)15(3)18-12-26-28(19(18)22(23,24)25)16-8-9-17(20(29)30)14(2)11-16/h7,12,14,16-17H,1,3,8-11,13H2,2,4-6H3,(H,29,30)/t14?,16?,17-/m1/s1
• InChIKey: OQLZWFNHHNGPHM-BDVYOWHSSA-N
• XLogP: 5.47
• TPSA: 58.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.51
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R)-4-[4-[1-[2,2-dimethylpropyl(prop-2-enyl)amino]ethenyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylcyclohexane-1-carboxylic acid?

The IUPAC name of (1R)-4-[4-[1-[2,2-dimethylpropyl(prop-2-enyl)amino]ethenyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylcyclohexane-1-carboxylic acid (CID 144911020) is (1R)-4-[4-[1-[2,2-dimethylpropyl(prop-2-enyl)amino]ethenyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylcyclohexane-1-carboxylic acid.

What is the SMILES notation for (1R)-4-[4-[1-[2,2-dimethylpropyl(prop-2-enyl)amino]ethenyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylcyclohexane-1-carboxylic acid?

The canonical SMILES for (1R)-4-[4-[1-[2,2-dimethylpropyl(prop-2-enyl)amino]ethenyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylcyclohexane-1-carboxylic acid is C=CCN(CC(C)(C)C)C(=C)c1cnn(C2CC[C@@H](C(=O)O)C(C)C2)c1C(F)(F)F.

What is the InChIKey of (1R)-4-[4-[1-[2,2-dimethylpropyl(prop-2-enyl)amino]ethenyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylcyclohexane-1-carboxylic acid?

The InChIKey is OQLZWFNHHNGPHM-BDVYOWHSSA-N. The full InChI is InChI=1S/C22H32F3N3O2/c1-7-10-27(13-21(4,5)6)15(3)18-12-26-28(19(18)22(23,24)25)16-8-9-17(20(29)30)14(2)11-16/h7,12,14,16-17H,1,3,8-11,13H2,2,4-6H3,(H,29,30)/t14?,16?,17-/m1/s1.

What are the key properties of (1R)-4-[4-[1-[2,2-dimethylpropyl(prop-2-enyl)amino]ethenyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylcyclohexane-1-carboxylic acid?

(1R)-4-[4-[1-[2,2-dimethylpropyl(prop-2-enyl)amino]ethenyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylcyclohexane-1-carboxylic acid has a molecular weight of 427.51 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-4-[4-[1-[2,2-dimethylpropyl(prop-2-enyl)amino]ethenyl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 144911020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).