3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one

C22H25Cl2F3N4O — CID 19540409

About 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one

3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one (PubChem CID 19540409) has the molecular formula C22H25Cl2F3N4O and a molecular weight of 489.37 g/mol. Its IUPAC name is 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one.

Molecular Properties

• Compound Name: 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one
• PubChem CID: 19540409
• Molecular Formula: C22H25Cl2F3N4O
• Molecular Weight: 489.37 g/mol
• Exact Mass: 488.14
• IUPAC Name: 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one
• SMILES: CC(Cn1nc(C(F)(F)F)cc1C1CC1)C(=O)N1CCN(Cc2ccc(Cl)cc2Cl)CC1
• InChI: InChI=1S/C22H25Cl2F3N4O/c1-14(12-31-19(15-2-3-15)11-20(28-31)22(25,26)27)21(32)30-8-6-29(7-9-30)13-16-4-5-17(23)10-18(16)24/h4-5,10-11,14-15H,2-3,6-9,12-13H2,1H3
• InChIKey: ADVVQTTUMPUJSW-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 41.37 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.37
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one?

The IUPAC name of 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one (CID 19540409) is 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one.

What is the SMILES notation for 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one?

The canonical SMILES for 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one is CC(Cn1nc(C(F)(F)F)cc1C1CC1)C(=O)N1CCN(Cc2ccc(Cl)cc2Cl)CC1.

What is the InChIKey of 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one?

The InChIKey is ADVVQTTUMPUJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2F3N4O/c1-14(12-31-19(15-2-3-15)11-20(28-31)22(25,26)27)21(32)30-8-6-29(7-9-30)13-16-4-5-17(23)10-18(16)24/h4-5,10-11,14-15H,2-3,6-9,12-13H2,1H3.

What are the key properties of 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one?

3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one has a molecular weight of 489.37 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 19540409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).