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

C30H32Cl2FN3O2 — CID 66647629

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

[(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-[(1S)-1-cyclohexylethyl]carbamate (PubChem CID 66647629) has the molecular formula C30H32Cl2FN3O2 and a molecular weight of 556.51 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)-1-cyclohexylethyl]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)-1-cyclohexylethyl]carbamate
• PubChem CID: 66647629
• Molecular Formula: C30H32Cl2FN3O2
• Molecular Weight: 556.51 g/mol
• Exact Mass: 555.19
• IUPAC Name: [(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-[(1S)-1-cyclohexylethyl]carbamate
• SMILES: C[C@H](NC(=O)Oc1nn(-c2ccc(Cl)cc2Cl)c2c1CCCC/C2=C\c1ccc(F)cc1)C1CCCCC1
• InChI: InChI=1S/C30H32Cl2FN3O2/c1-19(21-7-3-2-4-8-21)34-30(37)38-29-25-10-6-5-9-22(17-20-11-14-24(33)15-12-20)28(25)36(35-29)27-16-13-23(31)18-26(27)32/h11-19,21H,2-10H2,1H3,(H,34,37)/b22-17+/t19-/m0/s1
• InChIKey: YGLMVZLGVJEOKA-WXNAFCGMSA-N
• XLogP: 8.64
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.51
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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)-1-cyclohexylethyl]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)-1-cyclohexylethyl]carbamate (CID 66647629) is [(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-[(1S)-1-cyclohexylethyl]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)-1-cyclohexylethyl]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)-1-cyclohexylethyl]carbamate is C[C@H](NC(=O)Oc1nn(-c2ccc(Cl)cc2Cl)c2c1CCCC/C2=C\c1ccc(F)cc1)C1CCCCC1.

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)-1-cyclohexylethyl]carbamate?

The InChIKey is YGLMVZLGVJEOKA-WXNAFCGMSA-N. The full InChI is InChI=1S/C30H32Cl2FN3O2/c1-19(21-7-3-2-4-8-21)34-30(37)38-29-25-10-6-5-9-22(17-20-11-14-24(33)15-12-20)28(25)36(35-29)27-16-13-23(31)18-26(27)32/h11-19,21H,2-10H2,1H3,(H,34,37)/b22-17+/t19-/m0/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)-1-cyclohexylethyl]carbamate?

[(8E)-1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-[(1S)-1-cyclohexylethyl]carbamate has a molecular weight of 556.51 g/mol, XLogP of 8.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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)-1-cyclohexylethyl]carbamate is sourced from PubChem (CID 66647629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).