1-(1,3-benzodioxol-5-yl)-3-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]urea

C20H18N4O5 — CID 99876004

About 1-(1,3-benzodioxol-5-yl)-3-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]urea

1-(1,3-benzodioxol-5-yl)-3-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]urea (PubChem CID 99876004) has the molecular formula C20H18N4O5 and a molecular weight of 394.39 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]urea.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-3-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]urea
• PubChem CID: 99876004
• Molecular Formula: C20H18N4O5
• Molecular Weight: 394.39 g/mol
• Exact Mass: 394.13
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-3-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]urea
• SMILES: O=C(Nc1ccc2c(c1)OCO2)Nc1cnn(C[C@@H]2COc3ccccc3O2)c1
• InChI: InChI=1S/C20H18N4O5/c25-20(22-13-5-6-17-19(7-13)28-12-27-17)23-14-8-21-24(9-14)10-15-11-26-16-3-1-2-4-18(16)29-15/h1-9,15H,10-12H2,(H2,22,23,25)/t15-/m1/s1
• InChIKey: DGBQLTPUQVDFJS-OAHLLOKOSA-N
• XLogP: 3.10
• TPSA: 95.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.39
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]urea?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]urea (CID 99876004) is 1-(1,3-benzodioxol-5-yl)-3-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]urea.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]urea?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]urea is O=C(Nc1ccc2c(c1)OCO2)Nc1cnn(C[C@@H]2COc3ccccc3O2)c1.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]urea?

The InChIKey is DGBQLTPUQVDFJS-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H18N4O5/c25-20(22-13-5-6-17-19(7-13)28-12-27-17)23-14-8-21-24(9-14)10-15-11-26-16-3-1-2-4-18(16)29-15/h1-9,15H,10-12H2,(H2,22,23,25)/t15-/m1/s1.

What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]urea?

1-(1,3-benzodioxol-5-yl)-3-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]urea has a molecular weight of 394.39 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-3-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]urea is sourced from PubChem (CID 99876004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).