[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone

C28H28Cl2N4O3 — CID 19331554

About [5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone

[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone (PubChem CID 19331554) has the molecular formula C28H28Cl2N4O3 and a molecular weight of 539.46 g/mol. Its IUPAC name is [5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
• PubChem CID: 19331554
• Molecular Formula: C28H28Cl2N4O3
• Molecular Weight: 539.46 g/mol
• Exact Mass: 538.15
• IUPAC Name: [5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
• SMILES: Cc1nn(-c2ccccc2)c(C)c1CN1CCN(C(=O)c2ccc(COc3ccc(Cl)cc3Cl)o2)CC1
• InChI: InChI=1S/C28H28Cl2N4O3/c1-19-24(20(2)34(31-19)22-6-4-3-5-7-22)17-32-12-14-33(15-13-32)28(35)27-11-9-23(37-27)18-36-26-10-8-21(29)16-25(26)30/h3-11,16H,12-15,17-18H2,1-2H3
• InChIKey: JDROLTGGHOJCDA-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 63.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.46
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?

The IUPAC name of [5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone (CID 19331554) is [5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone.

What is the SMILES notation for [5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?

The canonical SMILES for [5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone is Cc1nn(-c2ccccc2)c(C)c1CN1CCN(C(=O)c2ccc(COc3ccc(Cl)cc3Cl)o2)CC1.

What is the InChIKey of [5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?

The InChIKey is JDROLTGGHOJCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N4O3/c1-19-24(20(2)34(31-19)22-6-4-3-5-7-22)17-32-12-14-33(15-13-32)28(35)27-11-9-23(37-27)18-36-26-10-8-21(29)16-25(26)30/h3-11,16H,12-15,17-18H2,1-2H3.

What are the key properties of [5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?

[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 539.46 g/mol, XLogP of 5.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19331554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).