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

C29H27ClN4O4 — CID 3503618

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

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(4-chlorophenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]methanone (PubChem CID 3503618) has the molecular formula C29H27ClN4O4 and a molecular weight of 531.01 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(4-chlorophenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]methanone.

Molecular Properties

• Compound Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(4-chlorophenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]methanone
• PubChem CID: 3503618
• Molecular Formula: C29H27ClN4O4
• Molecular Weight: 531.01 g/mol
• Exact Mass: 530.17
• IUPAC Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(4-chlorophenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]methanone
• SMILES: COc1cccc(-c2cc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)n(-c3ccc(Cl)cc3)n2)c1
• InChI: InChI=1S/C29H27ClN4O4/c1-36-24-4-2-3-21(16-24)25-17-26(34(31-25)23-8-6-22(30)7-9-23)29(35)33-13-11-32(12-14-33)18-20-5-10-27-28(15-20)38-19-37-27/h2-10,15-17H,11-14,18-19H2,1H3
• InChIKey: ZWGJHLWWMSGGRS-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 69.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.01
LogP ≤ 5	4.89
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-(4-chlorophenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]methanone?

The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(4-chlorophenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]methanone (CID 3503618) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(4-chlorophenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]methanone.

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

The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(4-chlorophenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]methanone is COc1cccc(-c2cc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)n(-c3ccc(Cl)cc3)n2)c1.

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

The InChIKey is ZWGJHLWWMSGGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN4O4/c1-36-24-4-2-3-21(16-24)25-17-26(34(31-25)23-8-6-22(30)7-9-23)29(35)33-13-11-32(12-14-33)18-20-5-10-27-28(15-20)38-19-37-27/h2-10,15-17H,11-14,18-19H2,1H3.

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

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(4-chlorophenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]methanone has a molecular weight of 531.01 g/mol, XLogP of 4.89, 6 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-(4-chlorophenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]methanone is sourced from PubChem (CID 3503618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).