[(3R,3aS,7Z)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)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

C41H40F3N5O3 — CID 99695023

About [(3R,3aS,7Z)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)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

[(3R,3aS,7Z)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)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 99695023) has the molecular formula C41H40F3N5O3 and a molecular weight of 707.80 g/mol. Its IUPAC name is [(3R,3aS,7Z)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)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: [(3R,3aS,7Z)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)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: 99695023
• Molecular Formula: C41H40F3N5O3
• Molecular Weight: 707.80 g/mol
• Exact Mass: 707.31
• IUPAC Name: [(3R,3aS,7Z)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)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: CCOc1ccc(/C=C2/CCC[C@@H]3C2=NN(C(=O)c2cc4nc(-c5ccc(C(C)C)cc5)cc(C(F)(F)F)n4n2)[C@H]3c2ccc(OCC)cc2)cc1
• InChI: InChI=1S/C41H40F3N5O3/c1-5-51-31-18-10-26(11-19-31)22-30-8-7-9-33-38(30)47-49(39(33)29-16-20-32(21-17-29)52-6-2)40(50)35-24-37-45-34(23-36(41(42,43)44)48(37)46-35)28-14-12-27(13-15-28)25(3)4/h10-25,33,39H,5-9H2,1-4H3/b30-22-/t33-,39+/m1/s1
• InChIKey: GDRYFAQFUUUKHQ-LXSVBXHSSA-N
• XLogP: 9.77
• TPSA: 81.32 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.80
LogP ≤ 5	9.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,7Z)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)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 [(3R,3aS,7Z)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)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 99695023) is [(3R,3aS,7Z)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)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 [(3R,3aS,7Z)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)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 [(3R,3aS,7Z)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)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 CCOc1ccc(/C=C2/CCC[C@@H]3C2=NN(C(=O)c2cc4nc(-c5ccc(C(C)C)cc5)cc(C(F)(F)F)n4n2)[C@H]3c2ccc(OCC)cc2)cc1.

What is the InChIKey of [(3R,3aS,7Z)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)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 GDRYFAQFUUUKHQ-LXSVBXHSSA-N. The full InChI is InChI=1S/C41H40F3N5O3/c1-5-51-31-18-10-26(11-19-31)22-30-8-7-9-33-38(30)47-49(39(33)29-16-20-32(21-17-29)52-6-2)40(50)35-24-37-45-34(23-36(41(42,43)44)48(37)46-35)28-14-12-27(13-15-28)25(3)4/h10-25,33,39H,5-9H2,1-4H3/b30-22-/t33-,39+/m1/s1.

What are the key properties of [(3R,3aS,7Z)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)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?

[(3R,3aS,7Z)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)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 707.80 g/mol, XLogP of 9.77, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,3aS,7Z)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)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 99695023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).