(2S)-1-[benzyl(methyl)amino]-3-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propan-2-ol

C20H30N4O — CID 100842295

About (2S)-1-[benzyl(methyl)amino]-3-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propan-2-ol

(2S)-1-[benzyl(methyl)amino]-3-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propan-2-ol (PubChem CID 100842295) has the molecular formula C20H30N4O and a molecular weight of 342.49 g/mol. Its IUPAC name is (2S)-1-[benzyl(methyl)amino]-3-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[benzyl(methyl)amino]-3-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propan-2-ol
• PubChem CID: 100842295
• Molecular Formula: C20H30N4O
• Molecular Weight: 342.49 g/mol
• Exact Mass: 342.24
• IUPAC Name: (2S)-1-[benzyl(methyl)amino]-3-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propan-2-ol
• SMILES: Cc1cnn(C[C@@H]2CCCN2C[C@@H](O)CN(C)Cc2ccccc2)c1
• InChI: InChI=1S/C20H30N4O/c1-17-11-21-24(12-17)14-19-9-6-10-23(19)16-20(25)15-22(2)13-18-7-4-3-5-8-18/h3-5,7-8,11-12,19-20,25H,6,9-10,13-16H2,1-2H3/t19-,20-/m0/s1
• InChIKey: AZCXBFWISDFPAM-PMACEKPBSA-N
• XLogP: 2.15
• TPSA: 44.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	342.49
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[benzyl(methyl)amino]-3-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propan-2-ol?

The IUPAC name of (2S)-1-[benzyl(methyl)amino]-3-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propan-2-ol (CID 100842295) is (2S)-1-[benzyl(methyl)amino]-3-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propan-2-ol.

What is the SMILES notation for (2S)-1-[benzyl(methyl)amino]-3-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propan-2-ol?

The canonical SMILES for (2S)-1-[benzyl(methyl)amino]-3-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propan-2-ol is Cc1cnn(C[C@@H]2CCCN2C[C@@H](O)CN(C)Cc2ccccc2)c1.

What is the InChIKey of (2S)-1-[benzyl(methyl)amino]-3-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propan-2-ol?

The InChIKey is AZCXBFWISDFPAM-PMACEKPBSA-N. The full InChI is InChI=1S/C20H30N4O/c1-17-11-21-24(12-17)14-19-9-6-10-23(19)16-20(25)15-22(2)13-18-7-4-3-5-8-18/h3-5,7-8,11-12,19-20,25H,6,9-10,13-16H2,1-2H3/t19-,20-/m0/s1.

What are the key properties of (2S)-1-[benzyl(methyl)amino]-3-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propan-2-ol?

(2S)-1-[benzyl(methyl)amino]-3-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propan-2-ol has a molecular weight of 342.49 g/mol, XLogP of 2.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[benzyl(methyl)amino]-3-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propan-2-ol is sourced from PubChem (CID 100842295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).