1-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1-(oxolan-2-ylmethyl)-3-[2-(trifluoromethyl)phenyl]thiourea

C29H26F4N4OS — CID 42955406

About 1-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1-(oxolan-2-ylmethyl)-3-[2-(trifluoromethyl)phenyl]thiourea

1-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1-(oxolan-2-ylmethyl)-3-[2-(trifluoromethyl)phenyl]thiourea (PubChem CID 42955406) has the molecular formula C29H26F4N4OS and a molecular weight of 554.61 g/mol. Its IUPAC name is 1-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1-(oxolan-2-ylmethyl)-3-[2-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

• Compound Name: 1-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1-(oxolan-2-ylmethyl)-3-[2-(trifluoromethyl)phenyl]thiourea
• PubChem CID: 42955406
• Molecular Formula: C29H26F4N4OS
• Molecular Weight: 554.61 g/mol
• Exact Mass: 554.18
• IUPAC Name: 1-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1-(oxolan-2-ylmethyl)-3-[2-(trifluoromethyl)phenyl]thiourea
• SMILES: Fc1ccc(-c2nn(-c3ccccc3)cc2CN(CC2CCCO2)C(=S)Nc2ccccc2C(F)(F)F)cc1
• InChI: InChI=1S/C29H26F4N4OS/c30-22-14-12-20(13-15-22)27-21(18-37(35-27)23-7-2-1-3-8-23)17-36(19-24-9-6-16-38-24)28(39)34-26-11-5-4-10-25(26)29(31,32)33/h1-5,7-8,10-15,18,24H,6,9,16-17,19H2,(H,34,39)
• InChIKey: RQCWBOYYALAWEI-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 42.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.61
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1-(oxolan-2-ylmethyl)-3-[2-(trifluoromethyl)phenyl]thiourea?

The IUPAC name of 1-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1-(oxolan-2-ylmethyl)-3-[2-(trifluoromethyl)phenyl]thiourea (CID 42955406) is 1-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1-(oxolan-2-ylmethyl)-3-[2-(trifluoromethyl)phenyl]thiourea.

What is the SMILES notation for 1-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1-(oxolan-2-ylmethyl)-3-[2-(trifluoromethyl)phenyl]thiourea?

The canonical SMILES for 1-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1-(oxolan-2-ylmethyl)-3-[2-(trifluoromethyl)phenyl]thiourea is Fc1ccc(-c2nn(-c3ccccc3)cc2CN(CC2CCCO2)C(=S)Nc2ccccc2C(F)(F)F)cc1.

What is the InChIKey of 1-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1-(oxolan-2-ylmethyl)-3-[2-(trifluoromethyl)phenyl]thiourea?

The InChIKey is RQCWBOYYALAWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F4N4OS/c30-22-14-12-20(13-15-22)27-21(18-37(35-27)23-7-2-1-3-8-23)17-36(19-24-9-6-16-38-24)28(39)34-26-11-5-4-10-25(26)29(31,32)33/h1-5,7-8,10-15,18,24H,6,9,16-17,19H2,(H,34,39).

What are the key properties of 1-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1-(oxolan-2-ylmethyl)-3-[2-(trifluoromethyl)phenyl]thiourea?

1-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1-(oxolan-2-ylmethyl)-3-[2-(trifluoromethyl)phenyl]thiourea has a molecular weight of 554.61 g/mol, XLogP of 7.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1-(oxolan-2-ylmethyl)-3-[2-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 42955406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).