1-[3,5-di(propan-2-yl)-1-(trifluoromethyl)pyrazol-4-yl]-3-[[(6S)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea

C18H25F3N6O5S — CID 156636430

About 1-[3,5-di(propan-2-yl)-1-(trifluoromethyl)pyrazol-4-yl]-3-[[(6S)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea

1-[3,5-di(propan-2-yl)-1-(trifluoromethyl)pyrazol-4-yl]-3-[[(6S)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea (PubChem CID 156636430) has the molecular formula C18H25F3N6O5S and a molecular weight of 494.50 g/mol. Its IUPAC name is 1-[3,5-di(propan-2-yl)-1-(trifluoromethyl)pyrazol-4-yl]-3-[[(6S)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea.

Molecular Properties

• Compound Name: 1-[3,5-di(propan-2-yl)-1-(trifluoromethyl)pyrazol-4-yl]-3-[[(6S)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea
• PubChem CID: 156636430
• Molecular Formula: C18H25F3N6O5S
• Molecular Weight: 494.50 g/mol
• Exact Mass: 494.16
• IUPAC Name: 1-[3,5-di(propan-2-yl)-1-(trifluoromethyl)pyrazol-4-yl]-3-[[(6S)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea
• SMILES: CO[C@@H]1COc2c(S(=O)(=O)NC(=O)Nc3c(C(C)C)nn(C(F)(F)F)c3C(C)C)cnn2C1
• InChI: InChI=1S/C18H25F3N6O5S/c1-9(2)13-14(15(10(3)4)27(24-13)18(19,20)21)23-17(28)25-33(29,30)12-6-22-26-7-11(31-5)8-32-16(12)26/h6,9-11H,7-8H2,1-5H3,(H2,23,25,28)/t11-/m0/s1
• InChIKey: YCDSARSBBUBJBM-NSHDSACASA-N
• XLogP: 2.72
• TPSA: 129.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.50
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-di(propan-2-yl)-1-(trifluoromethyl)pyrazol-4-yl]-3-[[(6S)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea?

The IUPAC name of 1-[3,5-di(propan-2-yl)-1-(trifluoromethyl)pyrazol-4-yl]-3-[[(6S)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea (CID 156636430) is 1-[3,5-di(propan-2-yl)-1-(trifluoromethyl)pyrazol-4-yl]-3-[[(6S)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea.

What is the SMILES notation for 1-[3,5-di(propan-2-yl)-1-(trifluoromethyl)pyrazol-4-yl]-3-[[(6S)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea?

The canonical SMILES for 1-[3,5-di(propan-2-yl)-1-(trifluoromethyl)pyrazol-4-yl]-3-[[(6S)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea is CO[C@@H]1COc2c(S(=O)(=O)NC(=O)Nc3c(C(C)C)nn(C(F)(F)F)c3C(C)C)cnn2C1.

What is the InChIKey of 1-[3,5-di(propan-2-yl)-1-(trifluoromethyl)pyrazol-4-yl]-3-[[(6S)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea?

The InChIKey is YCDSARSBBUBJBM-NSHDSACASA-N. The full InChI is InChI=1S/C18H25F3N6O5S/c1-9(2)13-14(15(10(3)4)27(24-13)18(19,20)21)23-17(28)25-33(29,30)12-6-22-26-7-11(31-5)8-32-16(12)26/h6,9-11H,7-8H2,1-5H3,(H2,23,25,28)/t11-/m0/s1.

What are the key properties of 1-[3,5-di(propan-2-yl)-1-(trifluoromethyl)pyrazol-4-yl]-3-[[(6S)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea?

1-[3,5-di(propan-2-yl)-1-(trifluoromethyl)pyrazol-4-yl]-3-[[(6S)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea has a molecular weight of 494.50 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,5-di(propan-2-yl)-1-(trifluoromethyl)pyrazol-4-yl]-3-[[(6S)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea is sourced from PubChem (CID 156636430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).