4-[[(2R,3R)-1-[(4-fluorophenyl)methyl]-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]-1-methylpyrazole

C19H26FN3O2 — CID 124821987

IUPAC4-[[(2R,3R)-1-[(4-fluorophenyl)methyl]-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]-1-methylpyrazole
SMILESCOCCO[C@@H]1CCN(Cc2ccc(F)cc2)[C@@H]1Cc1cnn(C)c1
InChIInChI=1S/C19H26FN3O2/c1-22-13-16(12-21-22)11-18-19(25-10-9-24-2)7-8-23(18)14-15-3-5-17(20)6-4-15/h3-6,12-13,18-19H,7-11,14H2,1-2H3/t18-,19-/m1/s1
InChIKeyZDEPGXSWVALWGB-RTBURBONSA-N
MW347.43 g/mol
LogP2.41
Rot. Bonds8

About 4-[[(2R,3R)-1-[(4-fluorophenyl)methyl]-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]-1-methylpyrazole

4-[[(2R,3R)-1-[(4-fluorophenyl)methyl]-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]-1-methylpyrazole (PubChem CID 124821987) has the molecular formula C19H26FN3O2 and a molecular weight of 347.43 g/mol. Its IUPAC name is 4-[[(2R,3R)-1-[(4-fluorophenyl)methyl]-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]-1-methylpyrazole.

Molecular Properties

Compound Name4-[[(2R,3R)-1-[(4-fluorophenyl)methyl]-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]-1-methylpyrazole
PubChem CID124821987
Molecular FormulaC19H26FN3O2
Molecular Weight347.43 g/mol
Exact Mass347.20
IUPAC Name4-[[(2R,3R)-1-[(4-fluorophenyl)methyl]-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]-1-methylpyrazole
SMILESCOCCO[C@@H]1CCN(Cc2ccc(F)cc2)[C@@H]1Cc1cnn(C)c1
InChIInChI=1S/C19H26FN3O2/c1-22-13-16(12-21-22)11-18-19(25-10-9-24-2)7-8-23(18)14-15-3-5-17(20)6-4-15/h3-6,12-13,18-19H,7-11,14H2,1-2H3/t18-,19-/m1/s1
InChIKeyZDEPGXSWVALWGB-RTBURBONSA-N
XLogP2.41
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.43
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[(2R,3R)-1-[(3-fluorophenyl)methyl]-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]-1-methylpyrazole
CID 124817386
4-[[(2S,3R)-3-(2-methoxyethoxy)-1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]-1-methylpyrazole
CID 97470279
4-[[(2S,3S)-3-(2-methoxyethoxy)-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-1-methylpyrazole
CID 97384259
2-[[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]-1-methylimidazole
CID 97470708
3-[[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]pyridine;2,2,2-trifluoroacetic acid
CID 171695847
[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 97470721
(2S,3S)-N-cyclopropyl-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide
CID 97392012
[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 97470727
3-[[(2R,3R)-3-methoxy-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methyl]pyridine
CID 124817739
4-[[(2S,3S)-3-methoxy-1-(2-pyrrolidin-1-ylethyl)pyrrolidin-2-yl]methyl]-1-methylpyrazole
CID 97470685
5-fluoro-2-[(2R,3S)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrimidine
CID 124815893
4-[[(2S,3R)-2-benzyl-3-(cyclopropylmethoxy)pyrrolidin-1-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid
CID 155850176

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3R)-1-[(4-fluorophenyl)methyl]-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]-1-methylpyrazole?
The IUPAC name of 4-[[(2R,3R)-1-[(4-fluorophenyl)methyl]-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]-1-methylpyrazole (CID 124821987) is 4-[[(2R,3R)-1-[(4-fluorophenyl)methyl]-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]-1-methylpyrazole.
What is the SMILES notation for 4-[[(2R,3R)-1-[(4-fluorophenyl)methyl]-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]-1-methylpyrazole?
The canonical SMILES for 4-[[(2R,3R)-1-[(4-fluorophenyl)methyl]-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]-1-methylpyrazole is COCCO[C@@H]1CCN(Cc2ccc(F)cc2)[C@@H]1Cc1cnn(C)c1.
What is the InChIKey of 4-[[(2R,3R)-1-[(4-fluorophenyl)methyl]-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]-1-methylpyrazole?
The InChIKey is ZDEPGXSWVALWGB-RTBURBONSA-N. The full InChI is InChI=1S/C19H26FN3O2/c1-22-13-16(12-21-22)11-18-19(25-10-9-24-2)7-8-23(18)14-15-3-5-17(20)6-4-15/h3-6,12-13,18-19H,7-11,14H2,1-2H3/t18-,19-/m1/s1.
What are the key properties of 4-[[(2R,3R)-1-[(4-fluorophenyl)methyl]-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]-1-methylpyrazole?
4-[[(2R,3R)-1-[(4-fluorophenyl)methyl]-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]-1-methylpyrazole has a molecular weight of 347.43 g/mol, XLogP of 2.41, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,3R)-1-[(4-fluorophenyl)methyl]-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]-1-methylpyrazole is sourced from PubChem (CID 124821987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).