[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(3-chlorophenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]methanone

C27H25ClN4O4 — CID 3297347

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(3-chlorophenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(3-chlorophenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]methanone (PubChem CID 3297347) has the molecular formula C27H25ClN4O4 and a molecular weight of 504.97 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(3-chlorophenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]methanone.

Molecular Properties

• Compound Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(3-chlorophenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]methanone
• PubChem CID: 3297347
• Molecular Formula: C27H25ClN4O4
• Molecular Weight: 504.97 g/mol
• Exact Mass: 504.16
• IUPAC Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(3-chlorophenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]methanone
• SMILES: Cc1ccc(-c2cc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)n(-c3cccc(Cl)c3)n2)o1
• InChI: InChI=1S/C27H25ClN4O4/c1-18-5-7-24(36-18)22-15-23(32(29-22)21-4-2-3-20(28)14-21)27(33)31-11-9-30(10-12-31)16-19-6-8-25-26(13-19)35-17-34-25/h2-8,13-15H,9-12,16-17H2,1H3
• InChIKey: IMVQBKNWEGVLAL-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 72.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.97
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(3-chlorophenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]methanone?

The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(3-chlorophenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]methanone (CID 3297347) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(3-chlorophenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]methanone.

What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(3-chlorophenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]methanone?

The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(3-chlorophenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]methanone is Cc1ccc(-c2cc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)n(-c3cccc(Cl)c3)n2)o1.

What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(3-chlorophenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]methanone?

The InChIKey is IMVQBKNWEGVLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O4/c1-18-5-7-24(36-18)22-15-23(32(29-22)21-4-2-3-20(28)14-21)27(33)31-11-9-30(10-12-31)16-19-6-8-25-26(13-19)35-17-34-25/h2-8,13-15H,9-12,16-17H2,1H3.

What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(3-chlorophenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]methanone?

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(3-chlorophenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]methanone has a molecular weight of 504.97 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(3-chlorophenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]methanone is sourced from PubChem (CID 3297347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).