[(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-[(1S)-2-hydroxy-1-phenylethyl]carbamate

C30H26Cl2FN3O3 — CID 66647550

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

[(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-[(1S)-2-hydroxy-1-phenylethyl]carbamate (PubChem CID 66647550) has the molecular formula C30H26Cl2FN3O3 and a molecular weight of 566.46 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-[(1S)-2-hydroxy-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: [(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-[(1S)-2-hydroxy-1-phenylethyl]carbamate
• PubChem CID: 66647550
• Molecular Formula: C30H26Cl2FN3O3
• Molecular Weight: 566.46 g/mol
• Exact Mass: 565.13
• IUPAC Name: [(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-[(1S)-2-hydroxy-1-phenylethyl]carbamate
• SMILES: O=C(N[C@H](CO)c1ccccc1)Oc1nn(-c2ccc(Cl)cc2Cl)c2c1CCCC/C2=C\c1ccc(F)cc1
• InChI: InChI=1S/C30H26Cl2FN3O3/c31-22-12-15-27(25(32)17-22)36-28-21(16-19-10-13-23(33)14-11-19)8-4-5-9-24(28)29(35-36)39-30(38)34-26(18-37)20-6-2-1-3-7-20/h1-3,6-7,10-17,26,37H,4-5,8-9,18H2,(H,34,38)/b21-16+/t26-/m1/s1
• InChIKey: DYBIEYWFMMCDKH-KGSORJMFSA-N
• XLogP: 7.41
• TPSA: 76.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.46
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[(1S)-2-hydroxy-1-phenylethyl]carbamate?

The IUPAC name of [(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-[(1S)-2-hydroxy-1-phenylethyl]carbamate (CID 66647550) is [(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-[(1S)-2-hydroxy-1-phenylethyl]carbamate.

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-[(1S)-2-hydroxy-1-phenylethyl]carbamate?

The canonical SMILES for [(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-[(1S)-2-hydroxy-1-phenylethyl]carbamate is O=C(N[C@H](CO)c1ccccc1)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-[(1S)-2-hydroxy-1-phenylethyl]carbamate?

The InChIKey is DYBIEYWFMMCDKH-KGSORJMFSA-N. The full InChI is InChI=1S/C30H26Cl2FN3O3/c31-22-12-15-27(25(32)17-22)36-28-21(16-19-10-13-23(33)14-11-19)8-4-5-9-24(28)29(35-36)39-30(38)34-26(18-37)20-6-2-1-3-7-20/h1-3,6-7,10-17,26,37H,4-5,8-9,18H2,(H,34,38)/b21-16+/t26-/m1/s1.

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-[(1S)-2-hydroxy-1-phenylethyl]carbamate?

[(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-[(1S)-2-hydroxy-1-phenylethyl]carbamate has a molecular weight of 566.46 g/mol, XLogP of 7.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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-[(1S)-2-hydroxy-1-phenylethyl]carbamate is sourced from PubChem (CID 66647550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).