[(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-morpholin-4-ylcarbamate

C26H25Cl2FN4O3 — CID 66647498

About [(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-morpholin-4-ylcarbamate

[(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-morpholin-4-ylcarbamate (PubChem CID 66647498) has the molecular formula C26H25Cl2FN4O3 and a molecular weight of 531.42 g/mol. Its IUPAC name is [(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-morpholin-4-ylcarbamate.

Molecular Properties

• Compound Name: [(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-morpholin-4-ylcarbamate
• PubChem CID: 66647498
• Molecular Formula: C26H25Cl2FN4O3
• Molecular Weight: 531.42 g/mol
• Exact Mass: 530.13
• IUPAC Name: [(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-morpholin-4-ylcarbamate
• SMILES: O=C(NN1CCOCC1)Oc1nn(-c2ccc(Cl)cc2Cl)c2c1CCCC/C2=C\c1ccc(F)cc1
• InChI: InChI=1S/C26H25Cl2FN4O3/c27-19-7-10-23(22(28)16-19)33-24-18(15-17-5-8-20(29)9-6-17)3-1-2-4-21(24)25(30-33)36-26(34)31-32-11-13-35-14-12-32/h5-10,15-16H,1-4,11-14H2,(H,31,34)/b18-15+
• InChIKey: UXWJPNJIJFIBHK-OBGWFSINSA-N
• XLogP: 5.92
• TPSA: 68.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.42
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-morpholin-4-ylcarbamate?

The IUPAC name of [(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-morpholin-4-ylcarbamate (CID 66647498) is [(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-morpholin-4-ylcarbamate.

What is the SMILES notation for [(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-morpholin-4-ylcarbamate?

The canonical SMILES for [(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-morpholin-4-ylcarbamate is O=C(NN1CCOCC1)Oc1nn(-c2ccc(Cl)cc2Cl)c2c1CCCC/C2=C\c1ccc(F)cc1.

What is the InChIKey of [(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-morpholin-4-ylcarbamate?

The InChIKey is UXWJPNJIJFIBHK-OBGWFSINSA-N. The full InChI is InChI=1S/C26H25Cl2FN4O3/c27-19-7-10-23(22(28)16-19)33-24-18(15-17-5-8-20(29)9-6-17)3-1-2-4-21(24)25(30-33)36-26(34)31-32-11-13-35-14-12-32/h5-10,15-16H,1-4,11-14H2,(H,31,34)/b18-15+.

What are the key properties of [(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-morpholin-4-ylcarbamate?

[(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-morpholin-4-ylcarbamate has a molecular weight of 531.42 g/mol, XLogP of 5.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-morpholin-4-ylcarbamate is sourced from PubChem (CID 66647498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).