[(2S,4R)-2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]-[1-(2-methoxyethyl)pyrazol-3-yl]methanone

C18H22FN3O2 — CID 124621907

IUPAC[(2S,4R)-2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]-[1-(2-methoxyethyl)pyrazol-3-yl]methanone
SMILESCOCCn1ccc(C(=O)N2C[C@H](C)C[C@H]2c2ccccc2F)n1
InChIInChI=1S/C18H22FN3O2/c1-13-11-17(14-5-3-4-6-15(14)19)22(12-13)18(23)16-7-8-21(20-16)9-10-24-2/h3-8,13,17H,9-12H2,1-2H3/t13-,17+/m1/s1
InChIKeyGULMOQCEBHZPTA-DYVFJYSZSA-N
MW331.39 g/mol
LogP2.89
Rot. Bonds5

About [(2S,4R)-2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]-[1-(2-methoxyethyl)pyrazol-3-yl]methanone

[(2S,4R)-2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]-[1-(2-methoxyethyl)pyrazol-3-yl]methanone (PubChem CID 124621907) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is [(2S,4R)-2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]-[1-(2-methoxyethyl)pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[(2S,4R)-2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]-[1-(2-methoxyethyl)pyrazol-3-yl]methanone
PubChem CID124621907
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC Name[(2S,4R)-2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]-[1-(2-methoxyethyl)pyrazol-3-yl]methanone
SMILESCOCCn1ccc(C(=O)N2C[C@H](C)C[C@H]2c2ccccc2F)n1
InChIInChI=1S/C18H22FN3O2/c1-13-11-17(14-5-3-4-6-15(14)19)22(12-13)18(23)16-7-8-21(20-16)9-10-24-2/h3-8,13,17H,9-12H2,1-2H3/t13-,17+/m1/s1
InChIKeyGULMOQCEBHZPTA-DYVFJYSZSA-N
XLogP2.89
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]-[1-(2-methoxyethyl)pyrazol-3-yl]methanone?
The IUPAC name of [(2S,4R)-2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]-[1-(2-methoxyethyl)pyrazol-3-yl]methanone (CID 124621907) is [(2S,4R)-2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]-[1-(2-methoxyethyl)pyrazol-3-yl]methanone.
What is the SMILES notation for [(2S,4R)-2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]-[1-(2-methoxyethyl)pyrazol-3-yl]methanone?
The canonical SMILES for [(2S,4R)-2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]-[1-(2-methoxyethyl)pyrazol-3-yl]methanone is COCCn1ccc(C(=O)N2C[C@H](C)C[C@H]2c2ccccc2F)n1.
What is the InChIKey of [(2S,4R)-2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]-[1-(2-methoxyethyl)pyrazol-3-yl]methanone?
The InChIKey is GULMOQCEBHZPTA-DYVFJYSZSA-N. The full InChI is InChI=1S/C18H22FN3O2/c1-13-11-17(14-5-3-4-6-15(14)19)22(12-13)18(23)16-7-8-21(20-16)9-10-24-2/h3-8,13,17H,9-12H2,1-2H3/t13-,17+/m1/s1.
What are the key properties of [(2S,4R)-2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]-[1-(2-methoxyethyl)pyrazol-3-yl]methanone?
[(2S,4R)-2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]-[1-(2-methoxyethyl)pyrazol-3-yl]methanone has a molecular weight of 331.39 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]-[1-(2-methoxyethyl)pyrazol-3-yl]methanone is sourced from PubChem (CID 124621907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).