N-[2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]ethyl]benzamide

C23H23F3N4O2 — CID 155883957

About N-[2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]ethyl]benzamide

N-[2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]ethyl]benzamide (PubChem CID 155883957) has the molecular formula C23H23F3N4O2 and a molecular weight of 444.46 g/mol. Its IUPAC name is N-[2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]ethyl]benzamide
• PubChem CID: 155883957
• Molecular Formula: C23H23F3N4O2
• Molecular Weight: 444.46 g/mol
• Exact Mass: 444.18
• IUPAC Name: N-[2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]ethyl]benzamide
• SMILES: CC1=C(CCNC(=O)c2ccccc2)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1
• InChI: InChI=1S/C23H23F3N4O2/c1-14-17(12-13-27-21(31)16-10-6-3-7-11-16)22(32)30-20(28-14)18(15-8-4-2-5-9-15)19(29-30)23(24,25)26/h2-11,18-20,28-29H,12-13H2,1H3,(H,27,31)
• InChIKey: DZJGEBKLKSPIBI-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 73.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.46
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]ethyl]benzamide?

The IUPAC name of N-[2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]ethyl]benzamide (CID 155883957) is N-[2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]ethyl]benzamide.

What is the SMILES notation for N-[2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]ethyl]benzamide?

The canonical SMILES for N-[2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]ethyl]benzamide is CC1=C(CCNC(=O)c2ccccc2)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1.

What is the InChIKey of N-[2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]ethyl]benzamide?

The InChIKey is DZJGEBKLKSPIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O2/c1-14-17(12-13-27-21(31)16-10-6-3-7-11-16)22(32)30-20(28-14)18(15-8-4-2-5-9-15)19(29-30)23(24,25)26/h2-11,18-20,28-29H,12-13H2,1H3,(H,27,31).

What are the key properties of N-[2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]ethyl]benzamide?

N-[2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]ethyl]benzamide has a molecular weight of 444.46 g/mol, XLogP of 3.07, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl]ethyl]benzamide is sourced from PubChem (CID 155883957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).