1-[amino-[5-(2-hydroxypropan-2-yl)-1-phenylpyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea

C24H28N6O3S — CID 146571308

About 1-[amino-[5-(2-hydroxypropan-2-yl)-1-phenylpyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea

1-[amino-[5-(2-hydroxypropan-2-yl)-1-phenylpyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea (PubChem CID 146571308) has the molecular formula C24H28N6O3S and a molecular weight of 480.59 g/mol. Its IUPAC name is 1-[amino-[5-(2-hydroxypropan-2-yl)-1-phenylpyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea.

Molecular Properties

• Compound Name: 1-[amino-[5-(2-hydroxypropan-2-yl)-1-phenylpyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea
• PubChem CID: 146571308
• Molecular Formula: C24H28N6O3S
• Molecular Weight: 480.59 g/mol
• Exact Mass: 480.19
• IUPAC Name: 1-[amino-[5-(2-hydroxypropan-2-yl)-1-phenylpyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea
• SMILES: CC(C)(O)c1cc(S(N)(=O)=NC(=O)Nc2c3c(nc4c2CCC4)CCC3)nn1-c1ccccc1
• InChI: InChI=1S/C24H28N6O3S/c1-24(2,32)20-14-21(28-30(20)15-8-4-3-5-9-15)34(25,33)29-23(31)27-22-16-10-6-12-18(16)26-19-13-7-11-17(19)22/h3-5,8-9,14,32H,6-7,10-13H2,1-2H3,(H3,25,26,27,29,31,33)
• InChIKey: UTLVOGHPJKYPJE-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 135.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.59
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[amino-[5-(2-hydroxypropan-2-yl)-1-phenylpyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea?

The IUPAC name of 1-[amino-[5-(2-hydroxypropan-2-yl)-1-phenylpyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea (CID 146571308) is 1-[amino-[5-(2-hydroxypropan-2-yl)-1-phenylpyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea.

What is the SMILES notation for 1-[amino-[5-(2-hydroxypropan-2-yl)-1-phenylpyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea?

The canonical SMILES for 1-[amino-[5-(2-hydroxypropan-2-yl)-1-phenylpyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea is CC(C)(O)c1cc(S(N)(=O)=NC(=O)Nc2c3c(nc4c2CCC4)CCC3)nn1-c1ccccc1.

What is the InChIKey of 1-[amino-[5-(2-hydroxypropan-2-yl)-1-phenylpyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea?

The InChIKey is UTLVOGHPJKYPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O3S/c1-24(2,32)20-14-21(28-30(20)15-8-4-3-5-9-15)34(25,33)29-23(31)27-22-16-10-6-12-18(16)26-19-13-7-11-17(19)22/h3-5,8-9,14,32H,6-7,10-13H2,1-2H3,(H3,25,26,27,29,31,33).

What are the key properties of 1-[amino-[5-(2-hydroxypropan-2-yl)-1-phenylpyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea?

1-[amino-[5-(2-hydroxypropan-2-yl)-1-phenylpyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea has a molecular weight of 480.59 g/mol, XLogP of 3.40, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[amino-[5-(2-hydroxypropan-2-yl)-1-phenylpyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea is sourced from PubChem (CID 146571308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).