(2S)-1-[1,3-benzodioxol-5-ylmethyl-[(4-pyrazol-1-ylphenyl)methyl]amino]propan-2-ol

C21H23N3O3 — CID 51496745

About (2S)-1-[1,3-benzodioxol-5-ylmethyl-[(4-pyrazol-1-ylphenyl)methyl]amino]propan-2-ol

(2S)-1-[1,3-benzodioxol-5-ylmethyl-[(4-pyrazol-1-ylphenyl)methyl]amino]propan-2-ol (PubChem CID 51496745) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is (2S)-1-[1,3-benzodioxol-5-ylmethyl-[(4-pyrazol-1-ylphenyl)methyl]amino]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[1,3-benzodioxol-5-ylmethyl-[(4-pyrazol-1-ylphenyl)methyl]amino]propan-2-ol
• PubChem CID: 51496745
• Molecular Formula: C21H23N3O3
• Molecular Weight: 365.43 g/mol
• Exact Mass: 365.17
• IUPAC Name: (2S)-1-[1,3-benzodioxol-5-ylmethyl-[(4-pyrazol-1-ylphenyl)methyl]amino]propan-2-ol
• SMILES: C[C@H](O)CN(Cc1ccc(-n2cccn2)cc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H23N3O3/c1-16(25)12-23(14-18-5-8-20-21(11-18)27-15-26-20)13-17-3-6-19(7-4-17)24-10-2-9-22-24/h2-11,16,25H,12-15H2,1H3/t16-/m0/s1
• InChIKey: RAUWLPNGRZBPOS-INIZCTEOSA-N
• XLogP: 2.98
• TPSA: 59.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.43
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[1,3-benzodioxol-5-ylmethyl-[(4-pyrazol-1-ylphenyl)methyl]amino]propan-2-ol?

The IUPAC name of (2S)-1-[1,3-benzodioxol-5-ylmethyl-[(4-pyrazol-1-ylphenyl)methyl]amino]propan-2-ol (CID 51496745) is (2S)-1-[1,3-benzodioxol-5-ylmethyl-[(4-pyrazol-1-ylphenyl)methyl]amino]propan-2-ol.

What is the SMILES notation for (2S)-1-[1,3-benzodioxol-5-ylmethyl-[(4-pyrazol-1-ylphenyl)methyl]amino]propan-2-ol?

The canonical SMILES for (2S)-1-[1,3-benzodioxol-5-ylmethyl-[(4-pyrazol-1-ylphenyl)methyl]amino]propan-2-ol is C[C@H](O)CN(Cc1ccc(-n2cccn2)cc1)Cc1ccc2c(c1)OCO2.

What is the InChIKey of (2S)-1-[1,3-benzodioxol-5-ylmethyl-[(4-pyrazol-1-ylphenyl)methyl]amino]propan-2-ol?

The InChIKey is RAUWLPNGRZBPOS-INIZCTEOSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-16(25)12-23(14-18-5-8-20-21(11-18)27-15-26-20)13-17-3-6-19(7-4-17)24-10-2-9-22-24/h2-11,16,25H,12-15H2,1H3/t16-/m0/s1.

What are the key properties of (2S)-1-[1,3-benzodioxol-5-ylmethyl-[(4-pyrazol-1-ylphenyl)methyl]amino]propan-2-ol?

(2S)-1-[1,3-benzodioxol-5-ylmethyl-[(4-pyrazol-1-ylphenyl)methyl]amino]propan-2-ol has a molecular weight of 365.43 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[1,3-benzodioxol-5-ylmethyl-[(4-pyrazol-1-ylphenyl)methyl]amino]propan-2-ol is sourced from PubChem (CID 51496745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).