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

C19H26FN3O2 — CID 124817386

IUPAC4-[[(2R,3R)-1-[(3-fluorophenyl)methyl]-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]-1-methylpyrazole
SMILESCOCCO[C@@H]1CCN(Cc2cccc(F)c2)[C@@H]1Cc1cnn(C)c1
InChIInChI=1S/C19H26FN3O2/c1-22-13-16(12-21-22)11-18-19(25-9-8-24-2)6-7-23(18)14-15-4-3-5-17(20)10-15/h3-5,10,12-13,18-19H,6-9,11,14H2,1-2H3/t18-,19-/m1/s1
InChIKeyLADRMOZSMXMPCK-RTBURBONSA-N
MW347.43 g/mol
LogP2.41
Rot. Bonds8

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

4-[[(2R,3R)-1-[(3-fluorophenyl)methyl]-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]-1-methylpyrazole (PubChem CID 124817386) has the molecular formula C19H26FN3O2 and a molecular weight of 347.43 g/mol. Its IUPAC name is 4-[[(2R,3R)-1-[(3-fluorophenyl)methyl]-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]-1-methylpyrazole.

Molecular Properties

Compound Name4-[[(2R,3R)-1-[(3-fluorophenyl)methyl]-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]-1-methylpyrazole
PubChem CID124817386
Molecular FormulaC19H26FN3O2
Molecular Weight347.43 g/mol
Exact Mass347.20
IUPAC Name4-[[(2R,3R)-1-[(3-fluorophenyl)methyl]-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]-1-methylpyrazole
SMILESCOCCO[C@@H]1CCN(Cc2cccc(F)c2)[C@@H]1Cc1cnn(C)c1
InChIInChI=1S/C19H26FN3O2/c1-22-13-16(12-21-22)11-18-19(25-9-8-24-2)6-7-23(18)14-15-4-3-5-17(20)10-15/h3-5,10,12-13,18-19H,6-9,11,14H2,1-2H3/t18-,19-/m1/s1
InChIKeyLADRMOZSMXMPCK-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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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3R)-1-[(3-fluorophenyl)methyl]-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]-1-methylpyrazole?
The IUPAC name of 4-[[(2R,3R)-1-[(3-fluorophenyl)methyl]-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]-1-methylpyrazole (CID 124817386) is 4-[[(2R,3R)-1-[(3-fluorophenyl)methyl]-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]-1-methylpyrazole.
What is the SMILES notation for 4-[[(2R,3R)-1-[(3-fluorophenyl)methyl]-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]-1-methylpyrazole?
The canonical SMILES for 4-[[(2R,3R)-1-[(3-fluorophenyl)methyl]-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]-1-methylpyrazole is COCCO[C@@H]1CCN(Cc2cccc(F)c2)[C@@H]1Cc1cnn(C)c1.
What is the InChIKey of 4-[[(2R,3R)-1-[(3-fluorophenyl)methyl]-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]-1-methylpyrazole?
The InChIKey is LADRMOZSMXMPCK-RTBURBONSA-N. The full InChI is InChI=1S/C19H26FN3O2/c1-22-13-16(12-21-22)11-18-19(25-9-8-24-2)6-7-23(18)14-15-4-3-5-17(20)10-15/h3-5,10,12-13,18-19H,6-9,11,14H2,1-2H3/t18-,19-/m1/s1.
What are the key properties of 4-[[(2R,3R)-1-[(3-fluorophenyl)methyl]-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]-1-methylpyrazole?
4-[[(2R,3R)-1-[(3-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-[(3-fluorophenyl)methyl]-3-(2-methoxyethoxy)pyrrolidin-2-yl]methyl]-1-methylpyrazole is sourced from PubChem (CID 124817386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).