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

C22H28F3N3O3 — CID 155850176

IUPAC4-[[(2S,3R)-2-benzyl-3-(cyclopropylmethoxy)pyrrolidin-1-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CC[C@@H](OCC3CC3)[C@@H]2Cc2ccccc2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27N3O.C2HF3O2/c1-22-13-18(12-21-22)14-23-10-9-20(24-15-17-7-8-17)19(23)11-16-5-3-2-4-6-16;3-2(4,5)1(6)7/h2-6,12-13,17,19-20H,7-11,14-15H2,1H3;(H,6,7)/t19-,20+;/m0./s1
InChIKeyQFHPTOBAXMFHIF-CMXBXVFLSA-N
MW439.48 g/mol
LogP3.67
Rot. Bonds7

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

4-[[(2S,3R)-2-benzyl-3-(cyclopropylmethoxy)pyrrolidin-1-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid (PubChem CID 155850176) has the molecular formula C22H28F3N3O3 and a molecular weight of 439.48 g/mol. Its IUPAC name is 4-[[(2S,3R)-2-benzyl-3-(cyclopropylmethoxy)pyrrolidin-1-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[(2S,3R)-2-benzyl-3-(cyclopropylmethoxy)pyrrolidin-1-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid
PubChem CID155850176
Molecular FormulaC22H28F3N3O3
Molecular Weight439.48 g/mol
Exact Mass439.21
IUPAC Name4-[[(2S,3R)-2-benzyl-3-(cyclopropylmethoxy)pyrrolidin-1-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CC[C@@H](OCC3CC3)[C@@H]2Cc2ccccc2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27N3O.C2HF3O2/c1-22-13-18(12-21-22)14-23-10-9-20(24-15-17-7-8-17)19(23)11-16-5-3-2-4-6-16;3-2(4,5)1(6)7/h2-6,12-13,17,19-20H,7-11,14-15H2,1H3;(H,6,7)/t19-,20+;/m0./s1
InChIKeyQFHPTOBAXMFHIF-CMXBXVFLSA-N
XLogP3.67
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3S)-2-benzyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid
CID 127022269
2-[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 155849479
(2S,3R)-2-benzyl-3-(cyclopropylmethoxy)-1-(cyclopropylmethyl)pyrrolidine;2,2,2-trifluoroacetic acid
CID 155847273
(2S,3R)-2-benzyl-3-(cyclopropylmethoxy)-1-(furan-3-ylmethyl)pyrrolidine;2,2,2-trifluoroacetic acid
CID 155840976
3-[[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]pyridine;2,2,2-trifluoroacetic acid
CID 171695847
3-[[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid
CID 155836722
(2R,3R)-2-benzyl-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol
CID 124814278
3-[[(2S,3R)-2-benzyl-3-(cyclopropylmethoxy)pyrrolidin-1-yl]methyl]pyridine
CID 97384213
(2S,3R)-2-benzyl-3-(cyclopropylmethoxy)-N,N-dimethylpyrrolidine-1-carboxamide
CID 97384217
3-[[(3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)
CID 155823582
1-[(2R,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-methoxyethanone
CID 124820868
4-[[(2R,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-2-methyl-1,3-thiazole
CID 124818839

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,3R)-2-benzyl-3-(cyclopropylmethoxy)pyrrolidin-1-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[(2S,3R)-2-benzyl-3-(cyclopropylmethoxy)pyrrolidin-1-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid (CID 155850176) is 4-[[(2S,3R)-2-benzyl-3-(cyclopropylmethoxy)pyrrolidin-1-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[(2S,3R)-2-benzyl-3-(cyclopropylmethoxy)pyrrolidin-1-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[(2S,3R)-2-benzyl-3-(cyclopropylmethoxy)pyrrolidin-1-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid is Cn1cc(CN2CC[C@@H](OCC3CC3)[C@@H]2Cc2ccccc2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[(2S,3R)-2-benzyl-3-(cyclopropylmethoxy)pyrrolidin-1-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid?
The InChIKey is QFHPTOBAXMFHIF-CMXBXVFLSA-N. The full InChI is InChI=1S/C20H27N3O.C2HF3O2/c1-22-13-18(12-21-22)14-23-10-9-20(24-15-17-7-8-17)19(23)11-16-5-3-2-4-6-16;3-2(4,5)1(6)7/h2-6,12-13,17,19-20H,7-11,14-15H2,1H3;(H,6,7)/t19-,20+;/m0./s1.
What are the key properties of 4-[[(2S,3R)-2-benzyl-3-(cyclopropylmethoxy)pyrrolidin-1-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid?
4-[[(2S,3R)-2-benzyl-3-(cyclopropylmethoxy)pyrrolidin-1-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid has a molecular weight of 439.48 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,3R)-2-benzyl-3-(cyclopropylmethoxy)pyrrolidin-1-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155850176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).