3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]propan-1-one

C22H27F3N4O — CID 19560180

About 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]propan-1-one

3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]propan-1-one (PubChem CID 19560180) has the molecular formula C22H27F3N4O and a molecular weight of 420.48 g/mol. Its IUPAC name is 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]propan-1-one
• PubChem CID: 19560180
• Molecular Formula: C22H27F3N4O
• Molecular Weight: 420.48 g/mol
• Exact Mass: 420.21
• IUPAC Name: 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]propan-1-one
• SMILES: Cc1ccccc1CN1CCN(C(=O)CCn2nc(C(F)(F)F)cc2C2CC2)CC1
• InChI: InChI=1S/C22H27F3N4O/c1-16-4-2-3-5-18(16)15-27-10-12-28(13-11-27)21(30)8-9-29-19(17-6-7-17)14-20(26-29)22(23,24)25/h2-5,14,17H,6-13,15H2,1H3
• InChIKey: MWTBAFUROXIKFO-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 41.37 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.48
LogP ≤ 5	3.82
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-methylphenyl)methyl]piperazin-1-yl]propan-1-one?

The IUPAC name of 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]propan-1-one (CID 19560180) is 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]propan-1-one.

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

The canonical SMILES for 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]propan-1-one is Cc1ccccc1CN1CCN(C(=O)CCn2nc(C(F)(F)F)cc2C2CC2)CC1.

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

The InChIKey is MWTBAFUROXIKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N4O/c1-16-4-2-3-5-18(16)15-27-10-12-28(13-11-27)21(30)8-9-29-19(17-6-7-17)14-20(26-29)22(23,24)25/h2-5,14,17H,6-13,15H2,1H3.

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

3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]propan-1-one has a molecular weight of 420.48 g/mol, XLogP of 3.82, 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-methylphenyl)methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 19560180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).