[(3S,3aS,7Z)-3-(3,4-dimethoxyphenyl)-7-[(3,4-dimethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone

C41H40F3N5O5 — CID 99690296

About [(3S,3aS,7Z)-3-(3,4-dimethoxyphenyl)-7-[(3,4-dimethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone

[(3S,3aS,7Z)-3-(3,4-dimethoxyphenyl)-7-[(3,4-dimethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone (PubChem CID 99690296) has the molecular formula C41H40F3N5O5 and a molecular weight of 739.80 g/mol. Its IUPAC name is [(3S,3aS,7Z)-3-(3,4-dimethoxyphenyl)-7-[(3,4-dimethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone.

Molecular Properties

• Compound Name: [(3S,3aS,7Z)-3-(3,4-dimethoxyphenyl)-7-[(3,4-dimethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
• PubChem CID: 99690296
• Molecular Formula: C41H40F3N5O5
• Molecular Weight: 739.80 g/mol
• Exact Mass: 739.30
• IUPAC Name: [(3S,3aS,7Z)-3-(3,4-dimethoxyphenyl)-7-[(3,4-dimethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
• SMILES: COc1ccc(/C=C2/CCC[C@@H]3C2=NN(C(=O)c2cc4nc(-c5ccc(C(C)C)cc5)cc(C(F)(F)F)n4n2)[C@@H]3c2ccc(OC)c(OC)c2)cc1OC
• InChI: InChI=1S/C41H40F3N5O5/c1-23(2)25-11-13-26(14-12-25)30-21-36(41(42,43)44)48-37(45-30)22-31(46-48)40(50)49-39(28-15-17-33(52-4)35(20-28)54-6)29-9-7-8-27(38(29)47-49)18-24-10-16-32(51-3)34(19-24)53-5/h10-23,29,39H,7-9H2,1-6H3/b27-18-/t29-,39-/m1/s1
• InChIKey: KOLGSKOOMUQECR-BTXRHZPSSA-N
• XLogP: 9.01
• TPSA: 99.78 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.80
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,7Z)-3-(3,4-dimethoxyphenyl)-7-[(3,4-dimethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?

The IUPAC name of [(3S,3aS,7Z)-3-(3,4-dimethoxyphenyl)-7-[(3,4-dimethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone (CID 99690296) is [(3S,3aS,7Z)-3-(3,4-dimethoxyphenyl)-7-[(3,4-dimethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone.

What is the SMILES notation for [(3S,3aS,7Z)-3-(3,4-dimethoxyphenyl)-7-[(3,4-dimethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?

The canonical SMILES for [(3S,3aS,7Z)-3-(3,4-dimethoxyphenyl)-7-[(3,4-dimethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone is COc1ccc(/C=C2/CCC[C@@H]3C2=NN(C(=O)c2cc4nc(-c5ccc(C(C)C)cc5)cc(C(F)(F)F)n4n2)[C@@H]3c2ccc(OC)c(OC)c2)cc1OC.

What is the InChIKey of [(3S,3aS,7Z)-3-(3,4-dimethoxyphenyl)-7-[(3,4-dimethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?

The InChIKey is KOLGSKOOMUQECR-BTXRHZPSSA-N. The full InChI is InChI=1S/C41H40F3N5O5/c1-23(2)25-11-13-26(14-12-25)30-21-36(41(42,43)44)48-37(45-30)22-31(46-48)40(50)49-39(28-15-17-33(52-4)35(20-28)54-6)29-9-7-8-27(38(29)47-49)18-24-10-16-32(51-3)34(19-24)53-5/h10-23,29,39H,7-9H2,1-6H3/b27-18-/t29-,39-/m1/s1.

What are the key properties of [(3S,3aS,7Z)-3-(3,4-dimethoxyphenyl)-7-[(3,4-dimethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?

[(3S,3aS,7Z)-3-(3,4-dimethoxyphenyl)-7-[(3,4-dimethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone has a molecular weight of 739.80 g/mol, XLogP of 9.01, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,3aS,7Z)-3-(3,4-dimethoxyphenyl)-7-[(3,4-dimethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone is sourced from PubChem (CID 99690296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).