4-[[(2S,3R)-1-(cyclopropylmethyl)-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid

C18H28F3N3O4 — CID 155826774

About 4-[[(2S,3R)-1-(cyclopropylmethyl)-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid

4-[[(2S,3R)-1-(cyclopropylmethyl)-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid (PubChem CID 155826774) has the molecular formula C18H28F3N3O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is 4-[[(2S,3R)-1-(cyclopropylmethyl)-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[[(2S,3R)-1-(cyclopropylmethyl)-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid
• PubChem CID: 155826774
• Molecular Formula: C18H28F3N3O4
• Molecular Weight: 407.43 g/mol
• Exact Mass: 407.20
• IUPAC Name: 4-[[(2S,3R)-1-(cyclopropylmethyl)-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid
• SMILES: COCCO[C@@H]1CCN(CC2CC2)[C@H]1Cc1cnn(C)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H27N3O2.C2HF3O2/c1-18-11-14(10-17-18)9-15-16(21-8-7-20-2)5-6-19(15)12-13-3-4-13;3-2(4,5)1(6)7/h10-11,13,15-16H,3-9,12H2,1-2H3;(H,6,7)/t15-,16+;/m0./s1
• InChIKey: HHFTXEVDMYVNSG-IDVLALEDSA-N
• XLogP: 2.11
• TPSA: 76.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.43
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,3R)-1-(cyclopropylmethyl)-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[[(2S,3R)-1-(cyclopropylmethyl)-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid (CID 155826774) is 4-[[(2S,3R)-1-(cyclopropylmethyl)-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[[(2S,3R)-1-(cyclopropylmethyl)-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[[(2S,3R)-1-(cyclopropylmethyl)-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid is COCCO[C@@H]1CCN(CC2CC2)[C@H]1Cc1cnn(C)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[[(2S,3R)-1-(cyclopropylmethyl)-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid?

The InChIKey is HHFTXEVDMYVNSG-IDVLALEDSA-N. The full InChI is InChI=1S/C16H27N3O2.C2HF3O2/c1-18-11-14(10-17-18)9-15-16(21-8-7-20-2)5-6-19(15)12-13-3-4-13;3-2(4,5)1(6)7/h10-11,13,15-16H,3-9,12H2,1-2H3;(H,6,7)/t15-,16+;/m0./s1.

What are the key properties of 4-[[(2S,3R)-1-(cyclopropylmethyl)-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid?

4-[[(2S,3R)-1-(cyclopropylmethyl)-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid has a molecular weight of 407.43 g/mol, XLogP of 2.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S,3R)-1-(cyclopropylmethyl)-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).