[1-(2,4-dichlorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-cyclobutylcarbamate

C26H26Cl2FN3O2 — CID 66647493

About [1-(2,4-dichlorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-cyclobutylcarbamate

[1-(2,4-dichlorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-cyclobutylcarbamate (PubChem CID 66647493) has the molecular formula C26H26Cl2FN3O2 and a molecular weight of 502.42 g/mol. Its IUPAC name is [1-(2,4-dichlorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-cyclobutylcarbamate.

Molecular Properties

• Compound Name: [1-(2,4-dichlorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-cyclobutylcarbamate
• PubChem CID: 66647493
• Molecular Formula: C26H26Cl2FN3O2
• Molecular Weight: 502.42 g/mol
• Exact Mass: 501.14
• IUPAC Name: [1-(2,4-dichlorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-cyclobutylcarbamate
• SMILES: O=C(NC1CCC1)Oc1nn(-c2ccc(Cl)cc2Cl)c2c1CCCCC2Cc1cccc(F)c1
• InChI: InChI=1S/C26H26Cl2FN3O2/c27-18-11-12-23(22(28)15-18)32-24-17(13-16-5-3-7-19(29)14-16)6-1-2-10-21(24)25(31-32)34-26(33)30-20-8-4-9-20/h3,5,7,11-12,14-15,17,20H,1-2,4,6,8-10,13H2,(H,30,33)
• InChIKey: UELAZRPJAFBEOH-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.42
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-dichlorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-cyclobutylcarbamate?

The IUPAC name of [1-(2,4-dichlorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-cyclobutylcarbamate (CID 66647493) is [1-(2,4-dichlorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-cyclobutylcarbamate.

What is the SMILES notation for [1-(2,4-dichlorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-cyclobutylcarbamate?

The canonical SMILES for [1-(2,4-dichlorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-cyclobutylcarbamate is O=C(NC1CCC1)Oc1nn(-c2ccc(Cl)cc2Cl)c2c1CCCCC2Cc1cccc(F)c1.

What is the InChIKey of [1-(2,4-dichlorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-cyclobutylcarbamate?

The InChIKey is UELAZRPJAFBEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2FN3O2/c27-18-11-12-23(22(28)15-18)32-24-17(13-16-5-3-7-19(29)14-16)6-1-2-10-21(24)25(31-32)34-26(33)30-20-8-4-9-20/h3,5,7,11-12,14-15,17,20H,1-2,4,6,8-10,13H2,(H,30,33).

What are the key properties of [1-(2,4-dichlorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-cyclobutylcarbamate?

[1-(2,4-dichlorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-cyclobutylcarbamate has a molecular weight of 502.42 g/mol, XLogP of 7.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2,4-dichlorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-cyclobutylcarbamate is sourced from PubChem (CID 66647493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).