(2S)-1-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl-[(5-methylthiophen-2-yl)methyl]amino]propan-2-ol

C18H29N3OS — CID 51496753

About (2S)-1-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl-[(5-methylthiophen-2-yl)methyl]amino]propan-2-ol

(2S)-1-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl-[(5-methylthiophen-2-yl)methyl]amino]propan-2-ol (PubChem CID 51496753) has the molecular formula C18H29N3OS and a molecular weight of 335.52 g/mol. Its IUPAC name is (2S)-1-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl-[(5-methylthiophen-2-yl)methyl]amino]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl-[(5-methylthiophen-2-yl)methyl]amino]propan-2-ol
• PubChem CID: 51496753
• Molecular Formula: C18H29N3OS
• Molecular Weight: 335.52 g/mol
• Exact Mass: 335.20
• IUPAC Name: (2S)-1-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl-[(5-methylthiophen-2-yl)methyl]amino]propan-2-ol
• SMILES: CCCn1nc(C)c(CN(Cc2ccc(C)s2)C[C@H](C)O)c1C
• InChI: InChI=1S/C18H29N3OS/c1-6-9-21-16(5)18(15(4)19-21)12-20(10-13(2)22)11-17-8-7-14(3)23-17/h7-8,13,22H,6,9-12H2,1-5H3/t13-/m0/s1
• InChIKey: JEKJMVRPAOWOAL-ZDUSSCGKSA-N
• XLogP: 3.66
• TPSA: 41.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	335.52
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl-[(5-methylthiophen-2-yl)methyl]amino]propan-2-ol?

The IUPAC name of (2S)-1-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl-[(5-methylthiophen-2-yl)methyl]amino]propan-2-ol (CID 51496753) is (2S)-1-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl-[(5-methylthiophen-2-yl)methyl]amino]propan-2-ol.

What is the SMILES notation for (2S)-1-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl-[(5-methylthiophen-2-yl)methyl]amino]propan-2-ol?

The canonical SMILES for (2S)-1-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl-[(5-methylthiophen-2-yl)methyl]amino]propan-2-ol is CCCn1nc(C)c(CN(Cc2ccc(C)s2)C[C@H](C)O)c1C.

What is the InChIKey of (2S)-1-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl-[(5-methylthiophen-2-yl)methyl]amino]propan-2-ol?

The InChIKey is JEKJMVRPAOWOAL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H29N3OS/c1-6-9-21-16(5)18(15(4)19-21)12-20(10-13(2)22)11-17-8-7-14(3)23-17/h7-8,13,22H,6,9-12H2,1-5H3/t13-/m0/s1.

What are the key properties of (2S)-1-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl-[(5-methylthiophen-2-yl)methyl]amino]propan-2-ol?

(2S)-1-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl-[(5-methylthiophen-2-yl)methyl]amino]propan-2-ol has a molecular weight of 335.52 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl-[(5-methylthiophen-2-yl)methyl]amino]propan-2-ol is sourced from PubChem (CID 51496753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).