(2S,3S)-1-[(1-methylimidazol-2-yl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid

C16H22F3N5O3 — CID 155831576

About (2S,3S)-1-[(1-methylimidazol-2-yl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid

(2S,3S)-1-[(1-methylimidazol-2-yl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid (PubChem CID 155831576) has the molecular formula C16H22F3N5O3 and a molecular weight of 389.38 g/mol. Its IUPAC name is (2S,3S)-1-[(1-methylimidazol-2-yl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S,3S)-1-[(1-methylimidazol-2-yl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid
• PubChem CID: 155831576
• Molecular Formula: C16H22F3N5O3
• Molecular Weight: 389.38 g/mol
• Exact Mass: 389.17
• IUPAC Name: (2S,3S)-1-[(1-methylimidazol-2-yl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid
• SMILES: Cn1cc(C[C@H]2[C@@H](O)CCN2Cc2nccn2C)cn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C14H21N5O.C2HF3O2/c1-17-6-4-15-14(17)10-19-5-3-13(20)12(19)7-11-8-16-18(2)9-11;3-2(4,5)1(6)7/h4,6,8-9,12-13,20H,3,5,7,10H2,1-2H3;(H,6,7)/t12-,13-;/m0./s1
• InChIKey: TUDUEIXGODNJJM-QNTKWALQSA-N
• XLogP: 0.96
• TPSA: 96.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.38
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-[(1-methylimidazol-2-yl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S,3S)-1-[(1-methylimidazol-2-yl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid (CID 155831576) is (2S,3S)-1-[(1-methylimidazol-2-yl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S,3S)-1-[(1-methylimidazol-2-yl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S,3S)-1-[(1-methylimidazol-2-yl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid is Cn1cc(C[C@H]2[C@@H](O)CCN2Cc2nccn2C)cn1.O=C(O)C(F)(F)F.

What is the InChIKey of (2S,3S)-1-[(1-methylimidazol-2-yl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid?

The InChIKey is TUDUEIXGODNJJM-QNTKWALQSA-N. The full InChI is InChI=1S/C14H21N5O.C2HF3O2/c1-17-6-4-15-14(17)10-19-5-3-13(20)12(19)7-11-8-16-18(2)9-11;3-2(4,5)1(6)7/h4,6,8-9,12-13,20H,3,5,7,10H2,1-2H3;(H,6,7)/t12-,13-;/m0./s1.

What are the key properties of (2S,3S)-1-[(1-methylimidazol-2-yl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid?

(2S,3S)-1-[(1-methylimidazol-2-yl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid has a molecular weight of 389.38 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-1-[(1-methylimidazol-2-yl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155831576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).