4-[5-[3-acetyl-5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]pyrazol-1-yl]benzonitrile;tert-butyl carbamate;propylcyclohexane

C37H45F3N6O4 — CID 145410197

About 4-[5-[3-acetyl-5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]pyrazol-1-yl]benzonitrile;tert-butyl carbamate;propylcyclohexane

4-[5-[3-acetyl-5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]pyrazol-1-yl]benzonitrile;tert-butyl carbamate;propylcyclohexane (PubChem CID 145410197) has the molecular formula C37H45F3N6O4 and a molecular weight of 694.80 g/mol. Its IUPAC name is 4-[5-[3-acetyl-5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]pyrazol-1-yl]benzonitrile;tert-butyl carbamate;propylcyclohexane.

Molecular Properties

• Compound Name: 4-[5-[3-acetyl-5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]pyrazol-1-yl]benzonitrile;tert-butyl carbamate;propylcyclohexane
• PubChem CID: 145410197
• Molecular Formula: C37H45F3N6O4
• Molecular Weight: 694.80 g/mol
• Exact Mass: 694.35
• IUPAC Name: 4-[5-[3-acetyl-5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]pyrazol-1-yl]benzonitrile;tert-butyl carbamate;propylcyclohexane
• SMILES: CC(=O)n1c(-c2ccnn2-c2ccc(C#N)cc2)c(C)n(-c2cccc(C(F)(F)F)c2)c1=O.CC(C)(C)OC(N)=O.CCCC1CCCCC1
• InChI: InChI=1S/C23H16F3N5O2.C9H18.C5H11NO2/c1-14-21(20-10-11-28-31(20)18-8-6-16(13-27)7-9-18)30(15(2)32)22(33)29(14)19-5-3-4-17(12-19)23(24,25)26;1-2-6-9-7-4-3-5-8-9;1-5(2,3)8-4(6)7/h3-12H,1-2H3;9H,2-8H2,1H3;1-3H3,(H2,6,7)
• InChIKey: BYPQFEJDEXKOKY-UHFFFAOYSA-N
• XLogP: 8.60
• TPSA: 137.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.80
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-acetyl-5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]pyrazol-1-yl]benzonitrile;tert-butyl carbamate;propylcyclohexane?

The IUPAC name of 4-[5-[3-acetyl-5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]pyrazol-1-yl]benzonitrile;tert-butyl carbamate;propylcyclohexane (CID 145410197) is 4-[5-[3-acetyl-5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]pyrazol-1-yl]benzonitrile;tert-butyl carbamate;propylcyclohexane.

What is the SMILES notation for 4-[5-[3-acetyl-5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]pyrazol-1-yl]benzonitrile;tert-butyl carbamate;propylcyclohexane?

The canonical SMILES for 4-[5-[3-acetyl-5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]pyrazol-1-yl]benzonitrile;tert-butyl carbamate;propylcyclohexane is CC(=O)n1c(-c2ccnn2-c2ccc(C#N)cc2)c(C)n(-c2cccc(C(F)(F)F)c2)c1=O.CC(C)(C)OC(N)=O.CCCC1CCCCC1.

What is the InChIKey of 4-[5-[3-acetyl-5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]pyrazol-1-yl]benzonitrile;tert-butyl carbamate;propylcyclohexane?

The InChIKey is BYPQFEJDEXKOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N5O2.C9H18.C5H11NO2/c1-14-21(20-10-11-28-31(20)18-8-6-16(13-27)7-9-18)30(15(2)32)22(33)29(14)19-5-3-4-17(12-19)23(24,25)26;1-2-6-9-7-4-3-5-8-9;1-5(2,3)8-4(6)7/h3-12H,1-2H3;9H,2-8H2,1H3;1-3H3,(H2,6,7).

What are the key properties of 4-[5-[3-acetyl-5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]pyrazol-1-yl]benzonitrile;tert-butyl carbamate;propylcyclohexane?

4-[5-[3-acetyl-5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]pyrazol-1-yl]benzonitrile;tert-butyl carbamate;propylcyclohexane has a molecular weight of 694.80 g/mol, XLogP of 8.60, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[3-acetyl-5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]pyrazol-1-yl]benzonitrile;tert-butyl carbamate;propylcyclohexane is sourced from PubChem (CID 145410197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).