1-benzhydryl-3-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]urea

C26H24N4O3 — CID 99876035

About 1-benzhydryl-3-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]urea

1-benzhydryl-3-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]urea (PubChem CID 99876035) has the molecular formula C26H24N4O3 and a molecular weight of 440.50 g/mol. Its IUPAC name is 1-benzhydryl-3-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]urea.

Molecular Properties

• Compound Name: 1-benzhydryl-3-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]urea
• PubChem CID: 99876035
• Molecular Formula: C26H24N4O3
• Molecular Weight: 440.50 g/mol
• Exact Mass: 440.18
• IUPAC Name: 1-benzhydryl-3-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]urea
• SMILES: O=C(Nc1cnn(C[C@H]2COc3ccccc3O2)c1)NC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C26H24N4O3/c31-26(29-25(19-9-3-1-4-10-19)20-11-5-2-6-12-20)28-21-15-27-30(16-21)17-22-18-32-23-13-7-8-14-24(23)33-22/h1-16,22,25H,17-18H2,(H2,28,29,31)/t22-/m0/s1
• InChIKey: PBJOKSGQFPDBPT-QFIPXVFZSA-N
• XLogP: 4.63
• TPSA: 77.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.50
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-benzhydryl-3-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]urea (CID 99876035) is 1-benzhydryl-3-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]urea.

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

The canonical SMILES for 1-benzhydryl-3-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]urea is O=C(Nc1cnn(C[C@H]2COc3ccccc3O2)c1)NC(c1ccccc1)c1ccccc1.

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

The InChIKey is PBJOKSGQFPDBPT-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H24N4O3/c31-26(29-25(19-9-3-1-4-10-19)20-11-5-2-6-12-20)28-21-15-27-30(16-21)17-22-18-32-23-13-7-8-14-24(23)33-22/h1-16,22,25H,17-18H2,(H2,28,29,31)/t22-/m0/s1.

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

1-benzhydryl-3-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]urea has a molecular weight of 440.50 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzhydryl-3-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]urea is sourced from PubChem (CID 99876035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).