(2R)-1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol

C17H25N3O2S — CID 100842296

About (2R)-1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol

(2R)-1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol (PubChem CID 100842296) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol
• PubChem CID: 100842296
• Molecular Formula: C17H25N3O2S
• Molecular Weight: 335.47 g/mol
• Exact Mass: 335.17
• IUPAC Name: (2R)-1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol
• SMILES: Cc1cnn(C[C@@H]2CCCN2C[C@@H](O)COCc2cccs2)c1
• InChI: InChI=1S/C17H25N3O2S/c1-14-8-18-20(9-14)10-15-4-2-6-19(15)11-16(21)12-22-13-17-5-3-7-23-17/h3,5,7-9,15-16,21H,2,4,6,10-13H2,1H3/t15-,16+/m0/s1
• InChIKey: KKKXQPQEGUDWOK-JKSUJKDBSA-N
• XLogP: 2.30
• TPSA: 50.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	335.47
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2R)-1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol (CID 100842296) is (2R)-1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol.

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

The canonical SMILES for (2R)-1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol is Cc1cnn(C[C@@H]2CCCN2C[C@@H](O)COCc2cccs2)c1.

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

The InChIKey is KKKXQPQEGUDWOK-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H25N3O2S/c1-14-8-18-20(9-14)10-15-4-2-6-19(15)11-16(21)12-22-13-17-5-3-7-23-17/h3,5,7-9,15-16,21H,2,4,6,10-13H2,1H3/t15-,16+/m0/s1.

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

(2R)-1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol has a molecular weight of 335.47 g/mol, XLogP of 2.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol is sourced from PubChem (CID 100842296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).