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

C18H22F3N3O3 — CID 127022269

IUPAC(2S,3S)-2-benzyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CC[C@H](O)[C@@H]2Cc2ccccc2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N3O.C2HF3O2/c1-18-11-14(10-17-18)12-19-8-7-16(20)15(19)9-13-5-3-2-4-6-13;3-2(4,5)1(6)7/h2-6,10-11,15-16,20H,7-9,12H2,1H3;(H,6,7)/t15-,16-;/m0./s1
InChIKeyJZPXAIHREMKFBA-MOGJOVFKSA-N
MW385.39 g/mol
LogP2.23
Rot. Bonds4

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

(2S,3S)-2-benzyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid (PubChem CID 127022269) has the molecular formula C18H22F3N3O3 and a molecular weight of 385.39 g/mol. Its IUPAC name is (2S,3S)-2-benzyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,3S)-2-benzyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid
PubChem CID127022269
Molecular FormulaC18H22F3N3O3
Molecular Weight385.39 g/mol
Exact Mass385.16
IUPAC Name(2S,3S)-2-benzyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CC[C@H](O)[C@@H]2Cc2ccccc2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N3O.C2HF3O2/c1-18-11-14(10-17-18)12-19-8-7-16(20)15(19)9-13-5-3-2-4-6-13;3-2(4,5)1(6)7/h2-6,10-11,15-16,20H,7-9,12H2,1H3;(H,6,7)/t15-,16-;/m0./s1
InChIKeyJZPXAIHREMKFBA-MOGJOVFKSA-N
XLogP2.23
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-benzyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,3S)-2-benzyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid (CID 127022269) is (2S,3S)-2-benzyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,3S)-2-benzyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,3S)-2-benzyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid is Cn1cc(CN2CC[C@H](O)[C@@H]2Cc2ccccc2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,3S)-2-benzyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid?
The InChIKey is JZPXAIHREMKFBA-MOGJOVFKSA-N. The full InChI is InChI=1S/C16H21N3O.C2HF3O2/c1-18-11-14(10-17-18)12-19-8-7-16(20)15(19)9-13-5-3-2-4-6-13;3-2(4,5)1(6)7/h2-6,10-11,15-16,20H,7-9,12H2,1H3;(H,6,7)/t15-,16-;/m0./s1.
What are the key properties of (2S,3S)-2-benzyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid?
(2S,3S)-2-benzyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid has a molecular weight of 385.39 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-benzyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).