11-ethenyl-20,20-dimethyl-13-methylidene-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10-thia-1,3,9,12-tetrazatricyclo[16.2.1.02,7]henicosa-2(7),3,5,11-tetraen-8-one

C30H37F3N6O2S — CID 153336014

About 11-ethenyl-20,20-dimethyl-13-methylidene-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10-thia-1,3,9,12-tetrazatricyclo[16.2.1.02,7]henicosa-2(7),3,5,11-tetraen-8-one

11-ethenyl-20,20-dimethyl-13-methylidene-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10-thia-1,3,9,12-tetrazatricyclo[16.2.1.02,7]henicosa-2(7),3,5,11-tetraen-8-one (PubChem CID 153336014) has the molecular formula C30H37F3N6O2S and a molecular weight of 602.73 g/mol. Its IUPAC name is 11-ethenyl-20,20-dimethyl-13-methylidene-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10-thia-1,3,9,12-tetrazatricyclo[16.2.1.02,7]henicosa-2(7),3,5,11-tetraen-8-one.

Molecular Properties

• Compound Name: 11-ethenyl-20,20-dimethyl-13-methylidene-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10-thia-1,3,9,12-tetrazatricyclo[16.2.1.02,7]henicosa-2(7),3,5,11-tetraen-8-one
• PubChem CID: 153336014
• Molecular Formula: C30H37F3N6O2S
• Molecular Weight: 602.73 g/mol
• Exact Mass: 602.27
• IUPAC Name: 11-ethenyl-20,20-dimethyl-13-methylidene-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10-thia-1,3,9,12-tetrazatricyclo[16.2.1.02,7]henicosa-2(7),3,5,11-tetraen-8-one
• SMILES: C=C/C1=N\C(=C)CCCCC2CN(c3nc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)ccc3C(=O)NS1)C(C)(C)C2
• InChI: InChI=1S/C30H37F3N6O2S/c1-5-25-34-20(2)8-6-7-9-21-18-28(3,4)38(19-21)26-22(27(40)37-42-25)10-11-23(35-26)39-16-12-24(36-39)41-17-15-29(13-14-29)30(31,32)33/h5,10-12,16,21H,1-2,6-9,13-15,17-19H2,3-4H3,(H,37,40)/b34-25+
• InChIKey: BMJOGZYKSNVTAZ-YQCHCMBFSA-N
• XLogP: 7.03
• TPSA: 84.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.73
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-ethenyl-20,20-dimethyl-13-methylidene-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10-thia-1,3,9,12-tetrazatricyclo[16.2.1.02,7]henicosa-2(7),3,5,11-tetraen-8-one?

The IUPAC name of 11-ethenyl-20,20-dimethyl-13-methylidene-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10-thia-1,3,9,12-tetrazatricyclo[16.2.1.02,7]henicosa-2(7),3,5,11-tetraen-8-one (CID 153336014) is 11-ethenyl-20,20-dimethyl-13-methylidene-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10-thia-1,3,9,12-tetrazatricyclo[16.2.1.02,7]henicosa-2(7),3,5,11-tetraen-8-one.

What is the SMILES notation for 11-ethenyl-20,20-dimethyl-13-methylidene-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10-thia-1,3,9,12-tetrazatricyclo[16.2.1.02,7]henicosa-2(7),3,5,11-tetraen-8-one?

The canonical SMILES for 11-ethenyl-20,20-dimethyl-13-methylidene-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10-thia-1,3,9,12-tetrazatricyclo[16.2.1.02,7]henicosa-2(7),3,5,11-tetraen-8-one is C=C/C1=N\C(=C)CCCCC2CN(c3nc(-n4ccc(OCCC5(C(F)(F)F)CC5)n4)ccc3C(=O)NS1)C(C)(C)C2.

What is the InChIKey of 11-ethenyl-20,20-dimethyl-13-methylidene-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10-thia-1,3,9,12-tetrazatricyclo[16.2.1.02,7]henicosa-2(7),3,5,11-tetraen-8-one?

The InChIKey is BMJOGZYKSNVTAZ-YQCHCMBFSA-N. The full InChI is InChI=1S/C30H37F3N6O2S/c1-5-25-34-20(2)8-6-7-9-21-18-28(3,4)38(19-21)26-22(27(40)37-42-25)10-11-23(35-26)39-16-12-24(36-39)41-17-15-29(13-14-29)30(31,32)33/h5,10-12,16,21H,1-2,6-9,13-15,17-19H2,3-4H3,(H,37,40)/b34-25+.

What are the key properties of 11-ethenyl-20,20-dimethyl-13-methylidene-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10-thia-1,3,9,12-tetrazatricyclo[16.2.1.02,7]henicosa-2(7),3,5,11-tetraen-8-one?

11-ethenyl-20,20-dimethyl-13-methylidene-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10-thia-1,3,9,12-tetrazatricyclo[16.2.1.02,7]henicosa-2(7),3,5,11-tetraen-8-one has a molecular weight of 602.73 g/mol, XLogP of 7.03, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 11-ethenyl-20,20-dimethyl-13-methylidene-4-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-10-thia-1,3,9,12-tetrazatricyclo[16.2.1.02,7]henicosa-2(7),3,5,11-tetraen-8-one is sourced from PubChem (CID 153336014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).