[4-[1-[(7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-thiopyrano[3,4-d]pyrazole-3-carbonyl]azetidin-3-yl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone

C32H29Cl2FN6O2S — CID 66840374

About [4-[1-[(7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-thiopyrano[3,4-d]pyrazole-3-carbonyl]azetidin-3-yl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone

[4-[1-[(7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-thiopyrano[3,4-d]pyrazole-3-carbonyl]azetidin-3-yl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone (PubChem CID 66840374) has the molecular formula C32H29Cl2FN6O2S and a molecular weight of 651.60 g/mol. Its IUPAC name is [4-[1-[(7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-thiopyrano[3,4-d]pyrazole-3-carbonyl]azetidin-3-yl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone.

Molecular Properties

• Compound Name: [4-[1-[(7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-thiopyrano[3,4-d]pyrazole-3-carbonyl]azetidin-3-yl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
• PubChem CID: 66840374
• Molecular Formula: C32H29Cl2FN6O2S
• Molecular Weight: 651.60 g/mol
• Exact Mass: 650.14
• IUPAC Name: [4-[1-[(7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-thiopyrano[3,4-d]pyrazole-3-carbonyl]azetidin-3-yl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
• SMILES: O=C(c1ccc[nH]1)N1CCN(C2CN(C(=O)c3nn(-c4ccc(Cl)cc4Cl)c4c3CSC/C4=C\c3ccc(F)cc3)C2)CC1
• InChI: InChI=1S/C32H29Cl2FN6O2S/c33-22-5-8-28(26(34)15-22)41-30-21(14-20-3-6-23(35)7-4-20)18-44-19-25(30)29(37-41)32(43)40-16-24(17-40)38-10-12-39(13-11-38)31(42)27-2-1-9-36-27/h1-9,14-15,24,36H,10-13,16-19H2/b21-14+
• InChIKey: BWVOQRBGCZURNQ-KGENOOAVSA-N
• XLogP: 5.72
• TPSA: 77.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.60
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[1-[(7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-thiopyrano[3,4-d]pyrazole-3-carbonyl]azetidin-3-yl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone?

The IUPAC name of [4-[1-[(7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-thiopyrano[3,4-d]pyrazole-3-carbonyl]azetidin-3-yl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone (CID 66840374) is [4-[1-[(7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-thiopyrano[3,4-d]pyrazole-3-carbonyl]azetidin-3-yl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone.

What is the SMILES notation for [4-[1-[(7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-thiopyrano[3,4-d]pyrazole-3-carbonyl]azetidin-3-yl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone?

The canonical SMILES for [4-[1-[(7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-thiopyrano[3,4-d]pyrazole-3-carbonyl]azetidin-3-yl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone is O=C(c1ccc[nH]1)N1CCN(C2CN(C(=O)c3nn(-c4ccc(Cl)cc4Cl)c4c3CSC/C4=C\c3ccc(F)cc3)C2)CC1.

What is the InChIKey of [4-[1-[(7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-thiopyrano[3,4-d]pyrazole-3-carbonyl]azetidin-3-yl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone?

The InChIKey is BWVOQRBGCZURNQ-KGENOOAVSA-N. The full InChI is InChI=1S/C32H29Cl2FN6O2S/c33-22-5-8-28(26(34)15-22)41-30-21(14-20-3-6-23(35)7-4-20)18-44-19-25(30)29(37-41)32(43)40-16-24(17-40)38-10-12-39(13-11-38)31(42)27-2-1-9-36-27/h1-9,14-15,24,36H,10-13,16-19H2/b21-14+.

What are the key properties of [4-[1-[(7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-thiopyrano[3,4-d]pyrazole-3-carbonyl]azetidin-3-yl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone?

[4-[1-[(7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-thiopyrano[3,4-d]pyrazole-3-carbonyl]azetidin-3-yl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone has a molecular weight of 651.60 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-[(7Z)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4H-thiopyrano[3,4-d]pyrazole-3-carbonyl]azetidin-3-yl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 66840374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).