4-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one

C37H40N4O7 — CID 5016543

About 4-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 5016543) has the molecular formula C37H40N4O7 and a molecular weight of 652.75 g/mol. Its IUPAC name is 4-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

• Compound Name: 4-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
• PubChem CID: 5016543
• Molecular Formula: C37H40N4O7
• Molecular Weight: 652.75 g/mol
• Exact Mass: 652.29
• IUPAC Name: 4-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
• SMILES: Cc1c(C2C=C(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)OC(OCc3ccc(CO)cc3)C2)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C37H40N4O7/c1-25-35(37(44)41(38(25)2)30-6-4-3-5-7-30)29-19-33(48-34(20-29)45-23-27-10-8-26(22-42)9-11-27)36(43)40-16-14-39(15-17-40)21-28-12-13-31-32(18-28)47-24-46-31/h3-13,18-19,29,34,42H,14-17,20-24H2,1-2H3
• InChIKey: WLCUTPMMROXPTC-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 107.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.75
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?

The IUPAC name of 4-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 5016543) is 4-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one.

What is the SMILES notation for 4-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?

The canonical SMILES for 4-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(C2C=C(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)OC(OCc3ccc(CO)cc3)C2)c(=O)n(-c2ccccc2)n1C.

What is the InChIKey of 4-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?

The InChIKey is WLCUTPMMROXPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N4O7/c1-25-35(37(44)41(38(25)2)30-6-4-3-5-7-30)29-19-33(48-34(20-29)45-23-27-10-8-26(22-42)9-11-27)36(43)40-16-14-39(15-17-40)21-28-12-13-31-32(18-28)47-24-46-31/h3-13,18-19,29,34,42H,14-17,20-24H2,1-2H3.

What are the key properties of 4-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?

4-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 652.75 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 5016543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).