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

C39H32F3N5O5 — CID 40737623

About [(3S,3aS,7E)-3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-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,7E)-3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-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 40737623) has the molecular formula C39H32F3N5O5 and a molecular weight of 707.71 g/mol. Its IUPAC name is [(3S,3aS,7E)-3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-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,7E)-3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-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: 40737623
• Molecular Formula: C39H32F3N5O5
• Molecular Weight: 707.71 g/mol
• Exact Mass: 707.24
• IUPAC Name: [(3S,3aS,7E)-3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-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: CC(C)c1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4N=C5/C(=C/c6ccc7c(c6)OCO7)CCC[C@H]5[C@H]4c4ccc5c(c4)OCO5)cc3n2)cc1
• InChI: InChI=1S/C39H32F3N5O5/c1-21(2)23-7-9-24(10-8-23)28-17-34(39(40,41)42)46-35(43-28)18-29(44-46)38(48)47-37(26-11-13-31-33(16-26)52-20-50-31)27-5-3-4-25(36(27)45-47)14-22-6-12-30-32(15-22)51-19-49-30/h6-18,21,27,37H,3-5,19-20H2,1-2H3/b25-14+/t27-,37-/m1/s1
• InChIKey: XWQVEOKVBFYDCP-SLYPGYAZSA-N
• XLogP: 8.43
• TPSA: 99.78 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.71
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,7E)-3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-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,7E)-3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-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 40737623) is [(3S,3aS,7E)-3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-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,7E)-3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-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,7E)-3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-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 CC(C)c1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4N=C5/C(=C/c6ccc7c(c6)OCO7)CCC[C@H]5[C@H]4c4ccc5c(c4)OCO5)cc3n2)cc1.

What is the InChIKey of [(3S,3aS,7E)-3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-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 XWQVEOKVBFYDCP-SLYPGYAZSA-N. The full InChI is InChI=1S/C39H32F3N5O5/c1-21(2)23-7-9-24(10-8-23)28-17-34(39(40,41)42)46-35(43-28)18-29(44-46)38(48)47-37(26-11-13-31-33(16-26)52-20-50-31)27-5-3-4-25(36(27)45-47)14-22-6-12-30-32(15-22)51-19-49-30/h6-18,21,27,37H,3-5,19-20H2,1-2H3/b25-14+/t27-,37-/m1/s1.

What are the key properties of [(3S,3aS,7E)-3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-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,7E)-3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-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 707.71 g/mol, XLogP of 8.43, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,3aS,7E)-3-(1,3-benzodioxol-5-yl)-7-(1,3-benzodioxol-5-ylmethylidene)-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 40737623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).