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

C23H29F3N4O — CID 19540414

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

3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methyl-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]propan-1-one (PubChem CID 19540414) has the molecular formula C23H29F3N4O and a molecular weight of 434.51 g/mol. Its IUPAC name is 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methyl-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methyl-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]propan-1-one
• PubChem CID: 19540414
• Molecular Formula: C23H29F3N4O
• Molecular Weight: 434.51 g/mol
• Exact Mass: 434.23
• IUPAC Name: 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methyl-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]propan-1-one
• SMILES: Cc1ccccc1CN1CCN(C(=O)C(C)Cn2nc(C(F)(F)F)cc2C2CC2)CC1
• InChI: InChI=1S/C23H29F3N4O/c1-16-5-3-4-6-19(16)15-28-9-11-29(12-10-28)22(31)17(2)14-30-20(18-7-8-18)13-21(27-30)23(24,25)26/h3-6,13,17-18H,7-12,14-15H2,1-2H3
• InChIKey: MHVSDJHKKITINJ-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 41.37 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.51
LogP ≤ 5	4.07
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]-2-methyl-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]propan-1-one?

The IUPAC name of 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methyl-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]propan-1-one (CID 19540414) is 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methyl-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]-2-methyl-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]propan-1-one?

The canonical SMILES for 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methyl-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]propan-1-one is Cc1ccccc1CN1CCN(C(=O)C(C)Cn2nc(C(F)(F)F)cc2C2CC2)CC1.

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

The InChIKey is MHVSDJHKKITINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N4O/c1-16-5-3-4-6-19(16)15-28-9-11-29(12-10-28)22(31)17(2)14-30-20(18-7-8-18)13-21(27-30)23(24,25)26/h3-6,13,17-18H,7-12,14-15H2,1-2H3.

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

3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-2-methyl-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]propan-1-one has a molecular weight of 434.51 g/mol, XLogP of 4.07, 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]-2-methyl-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 19540414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).