(2R)-2-[[3,5-bis(trifluoromethyl)phenyl]-methoxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine;[(1E)-buta-1,3-dienyl]cyclopentane;[4-[1-[(1R)-1-cyclopentyl-3-oxopropyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;[4-[1-(1-ethoxyethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;methanol;4-nitrobenzoic acid;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate

C96H114F9N17O14 — CID 162013813

About (2R)-2-[[3,5-bis(trifluoromethyl)phenyl]-methoxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine;[(1E)-buta-1,3-dienyl]cyclopentane;[4-[1-[(1R)-1-cyclopentyl-3-oxopropyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;[4-[1-(1-ethoxyethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;methanol;4-nitrobenzoic acid;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate

(2R)-2-[[3,5-bis(trifluoromethyl)phenyl]-methoxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine;[(1E)-buta-1,3-dienyl]cyclopentane;[4-[1-[(1R)-1-cyclopentyl-3-oxopropyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;[4-[1-(1-ethoxyethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;methanol;4-nitrobenzoic acid;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate (PubChem CID 162013813) has the molecular formula C96H114F9N17O14 and a molecular weight of 1901.05 g/mol. Its IUPAC name is (2R)-2-[[3,5-bis(trifluoromethyl)phenyl]-methoxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine;[(1E)-buta-1,3-dienyl]cyclopentane;[4-[1-[(1R)-1-cyclopentyl-3-oxopropyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;[4-[1-(1-ethoxyethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;methanol;4-nitrobenzoic acid;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: (2R)-2-[[3,5-bis(trifluoromethyl)phenyl]-methoxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine;[(1E)-buta-1,3-dienyl]cyclopentane;[4-[1-[(1R)-1-cyclopentyl-3-oxopropyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;[4-[1-(1-ethoxyethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;methanol;4-nitrobenzoic acid;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate
• PubChem CID: 162013813
• Molecular Formula: C96H114F9N17O14
• Molecular Weight: 1901.05 g/mol
• Exact Mass: 1899.86
• IUPAC Name: (2R)-2-[[3,5-bis(trifluoromethyl)phenyl]-methoxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine;[(1E)-buta-1,3-dienyl]cyclopentane;[4-[1-[(1R)-1-cyclopentyl-3-oxopropyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;[4-[1-(1-ethoxyethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;methanol;4-nitrobenzoic acid;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate
• SMILES: C=C/C=C/C1CCCC1.CC(C)(C)C(=O)OCn1ccc2c(-c3cn[nH]c3)cnnc21.CC(C)(C)C(=O)OCn1ccc2c(-c3cnn([C@H](CC=O)C4CCCC4)c3)cnnc21.CCOC(C)n1cc(-c2cnnc3c2ccn3COC(=O)C(C)(C)C)cn1.CO.COC(c1cc(C)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CCCN1.O=C(O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C23H29N5O3.C22H20F9NO.C19H25N5O3.C15H17N5O2.C9H14.C7H5NO4.CH4O/c1-23(2,3)22(30)31-15-27-10-8-18-19(13-24-26-21(18)27)17-12-25-28(14-17)20(9-11-29)16-6-4-5-7-16;1-12-6-13(8-15(7-12)20(23,24)25)19(33-2,18-4-3-5-32-18)14-9-16(21(26,27)28)11-17(10-14)22(29,30)31;1-6-26-13(2)24-11-14(9-21-24)16-10-20-22-17-15(16)7-8-23(17)12-27-18(25)19(3,4)5;1-15(2,3)14(21)22-9-20-5-4-11-12(8-18-19-13(11)20)10-6-16-17-7-10;1-2-3-6-9-7-4-5-8-9;9-7(10)5-1-3-6(4-2-5)8(11)12;1-2/h8,10-14,16,20H,4-7,9,15H2,1-3H3;6-11,18,32H,3-5H2,1-2H3;7-11,13H,6,12H2,1-5H3;4-8H,9H2,1-3H3,(H,16,17);2-3,6,9H,1,4-5,7-8H2;1-4H,(H,9,10);2H,1H3/b;;;;6-3+;;/t20-;18-,19?;;;;;/m11...../s1
• InChIKey: YTVIDYXRBHFOPV-TUXCPCANSA-N
• XLogP: 20.44
• TPSA: 383.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 24
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1901.05
LogP ≤ 5	20.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3,5-bis(trifluoromethyl)phenyl]-methoxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine;[(1E)-buta-1,3-dienyl]cyclopentane;[4-[1-[(1R)-1-cyclopentyl-3-oxopropyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;[4-[1-(1-ethoxyethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;methanol;4-nitrobenzoic acid;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate?

The IUPAC name of (2R)-2-[[3,5-bis(trifluoromethyl)phenyl]-methoxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine;[(1E)-buta-1,3-dienyl]cyclopentane;[4-[1-[(1R)-1-cyclopentyl-3-oxopropyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;[4-[1-(1-ethoxyethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;methanol;4-nitrobenzoic acid;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate (CID 162013813) is (2R)-2-[[3,5-bis(trifluoromethyl)phenyl]-methoxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine;[(1E)-buta-1,3-dienyl]cyclopentane;[4-[1-[(1R)-1-cyclopentyl-3-oxopropyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;[4-[1-(1-ethoxyethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;methanol;4-nitrobenzoic acid;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for (2R)-2-[[3,5-bis(trifluoromethyl)phenyl]-methoxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine;[(1E)-buta-1,3-dienyl]cyclopentane;[4-[1-[(1R)-1-cyclopentyl-3-oxopropyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;[4-[1-(1-ethoxyethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;methanol;4-nitrobenzoic acid;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for (2R)-2-[[3,5-bis(trifluoromethyl)phenyl]-methoxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine;[(1E)-buta-1,3-dienyl]cyclopentane;[4-[1-[(1R)-1-cyclopentyl-3-oxopropyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;[4-[1-(1-ethoxyethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;methanol;4-nitrobenzoic acid;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate is C=C/C=C/C1CCCC1.CC(C)(C)C(=O)OCn1ccc2c(-c3cn[nH]c3)cnnc21.CC(C)(C)C(=O)OCn1ccc2c(-c3cnn([C@H](CC=O)C4CCCC4)c3)cnnc21.CCOC(C)n1cc(-c2cnnc3c2ccn3COC(=O)C(C)(C)C)cn1.CO.COC(c1cc(C)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CCCN1.O=C(O)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (2R)-2-[[3,5-bis(trifluoromethyl)phenyl]-methoxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine;[(1E)-buta-1,3-dienyl]cyclopentane;[4-[1-[(1R)-1-cyclopentyl-3-oxopropyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;[4-[1-(1-ethoxyethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;methanol;4-nitrobenzoic acid;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate?

The InChIKey is YTVIDYXRBHFOPV-TUXCPCANSA-N. The full InChI is InChI=1S/C23H29N5O3.C22H20F9NO.C19H25N5O3.C15H17N5O2.C9H14.C7H5NO4.CH4O/c1-23(2,3)22(30)31-15-27-10-8-18-19(13-24-26-21(18)27)17-12-25-28(14-17)20(9-11-29)16-6-4-5-7-16;1-12-6-13(8-15(7-12)20(23,24)25)19(33-2,18-4-3-5-32-18)14-9-16(21(26,27)28)11-17(10-14)22(29,30)31;1-6-26-13(2)24-11-14(9-21-24)16-10-20-22-17-15(16)7-8-23(17)12-27-18(25)19(3,4)5;1-15(2,3)14(21)22-9-20-5-4-11-12(8-18-19-13(11)20)10-6-16-17-7-10;1-2-3-6-9-7-4-5-8-9;9-7(10)5-1-3-6(4-2-5)8(11)12;1-2/h8,10-14,16,20H,4-7,9,15H2,1-3H3;6-11,18,32H,3-5H2,1-2H3;7-11,13H,6,12H2,1-5H3;4-8H,9H2,1-3H3,(H,16,17);2-3,6,9H,1,4-5,7-8H2;1-4H,(H,9,10);2H,1H3/b;;;;6-3+;;/t20-;18-,19?;;;;;/m11...../s1.

What are the key properties of (2R)-2-[[3,5-bis(trifluoromethyl)phenyl]-methoxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine;[(1E)-buta-1,3-dienyl]cyclopentane;[4-[1-[(1R)-1-cyclopentyl-3-oxopropyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;[4-[1-(1-ethoxyethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;methanol;4-nitrobenzoic acid;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate?

(2R)-2-[[3,5-bis(trifluoromethyl)phenyl]-methoxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine;[(1E)-buta-1,3-dienyl]cyclopentane;[4-[1-[(1R)-1-cyclopentyl-3-oxopropyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;[4-[1-(1-ethoxyethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;methanol;4-nitrobenzoic acid;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 1901.05 g/mol, XLogP of 20.44, 24 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[3,5-bis(trifluoromethyl)phenyl]-methoxy-[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrrolidine;[(1E)-buta-1,3-dienyl]cyclopentane;[4-[1-[(1R)-1-cyclopentyl-3-oxopropyl]pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;[4-[1-(1-ethoxyethyl)pyrazol-4-yl]pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate;methanol;4-nitrobenzoic acid;[4-(1H-pyrazol-4-yl)pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 162013813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).