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

C31H35Cl2N3O3 — CID 66647688

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

[(8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-[(1R)-1-cyclohexylethyl]carbamate (PubChem CID 66647688) has the molecular formula C31H35Cl2N3O3 and a molecular weight of 568.55 g/mol. Its IUPAC name is [(8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-[(1R)-1-cyclohexylethyl]carbamate.

Molecular Properties

• Compound Name: [(8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-[(1R)-1-cyclohexylethyl]carbamate
• PubChem CID: 66647688
• Molecular Formula: C31H35Cl2N3O3
• Molecular Weight: 568.55 g/mol
• Exact Mass: 567.21
• IUPAC Name: [(8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-[(1R)-1-cyclohexylethyl]carbamate
• SMILES: COc1ccc(/C=C2\CCCCc3c(OC(=O)N[C@H](C)C4CCCCC4)nn(-c4ccc(Cl)cc4Cl)c32)cc1
• InChI: InChI=1S/C31H35Cl2N3O3/c1-20(22-8-4-3-5-9-22)34-31(37)39-30-26-11-7-6-10-23(18-21-12-15-25(38-2)16-13-21)29(26)36(35-30)28-17-14-24(32)19-27(28)33/h12-20,22H,3-11H2,1-2H3,(H,34,37)/b23-18+/t20-/m1/s1
• InChIKey: RJSFHZQXJRAPGM-SXKRPYPPSA-N
• XLogP: 8.51
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.55
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [(8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-[(1R)-1-cyclohexylethyl]carbamate (CID 66647688) is [(8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-[(1R)-1-cyclohexylethyl]carbamate.

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

The canonical SMILES for [(8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-[(1R)-1-cyclohexylethyl]carbamate is COc1ccc(/C=C2\CCCCc3c(OC(=O)N[C@H](C)C4CCCCC4)nn(-c4ccc(Cl)cc4Cl)c32)cc1.

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

The InChIKey is RJSFHZQXJRAPGM-SXKRPYPPSA-N. The full InChI is InChI=1S/C31H35Cl2N3O3/c1-20(22-8-4-3-5-9-22)34-31(37)39-30-26-11-7-6-10-23(18-21-12-15-25(38-2)16-13-21)29(26)36(35-30)28-17-14-24(32)19-27(28)33/h12-20,22H,3-11H2,1-2H3,(H,34,37)/b23-18+/t20-/m1/s1.

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

[(8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-[(1R)-1-cyclohexylethyl]carbamate has a molecular weight of 568.55 g/mol, XLogP of 8.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(8E)-1-(2,4-dichlorophenyl)-8-[(4-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrocyclohepta[d]pyrazol-3-yl] N-[(1R)-1-cyclohexylethyl]carbamate is sourced from PubChem (CID 66647688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).