3-(3,5-dimethylpyrazol-1-yl)-1-[3-[2-(4-fluorophenoxy)ethyl]pyrrolidin-1-yl]propan-1-one

C20H26FN3O2 — CID 91919965

IUPAC3-(3,5-dimethylpyrazol-1-yl)-1-[3-[2-(4-fluorophenoxy)ethyl]pyrrolidin-1-yl]propan-1-one
SMILESCc1cc(C)n(CCC(=O)N2CCC(CCOc3ccc(F)cc3)C2)n1
InChIInChI=1S/C20H26FN3O2/c1-15-13-16(2)24(22-15)11-8-20(25)23-10-7-17(14-23)9-12-26-19-5-3-18(21)4-6-19/h3-6,13,17H,7-12,14H2,1-2H3
InChIKeyWVHDLAPABMJIKB-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.35
Rot. Bonds7

About 3-(3,5-dimethylpyrazol-1-yl)-1-[3-[2-(4-fluorophenoxy)ethyl]pyrrolidin-1-yl]propan-1-one

3-(3,5-dimethylpyrazol-1-yl)-1-[3-[2-(4-fluorophenoxy)ethyl]pyrrolidin-1-yl]propan-1-one (PubChem CID 91919965) has the molecular formula C20H26FN3O2 and a molecular weight of 359.45 g/mol. Its IUPAC name is 3-(3,5-dimethylpyrazol-1-yl)-1-[3-[2-(4-fluorophenoxy)ethyl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,5-dimethylpyrazol-1-yl)-1-[3-[2-(4-fluorophenoxy)ethyl]pyrrolidin-1-yl]propan-1-one
PubChem CID91919965
Molecular FormulaC20H26FN3O2
Molecular Weight359.45 g/mol
Exact Mass359.20
IUPAC Name3-(3,5-dimethylpyrazol-1-yl)-1-[3-[2-(4-fluorophenoxy)ethyl]pyrrolidin-1-yl]propan-1-one
SMILESCc1cc(C)n(CCC(=O)N2CCC(CCOc3ccc(F)cc3)C2)n1
InChIInChI=1S/C20H26FN3O2/c1-15-13-16(2)24(22-15)11-8-20(25)23-10-7-17(14-23)9-12-26-19-5-3-18(21)4-6-19/h3-6,13,17H,7-12,14H2,1-2H3
InChIKeyWVHDLAPABMJIKB-UHFFFAOYSA-N
XLogP3.35
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)-1-[3-[2-(4-fluorophenoxy)ethyl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)-1-[3-[2-(4-fluorophenoxy)ethyl]pyrrolidin-1-yl]propan-1-one (CID 91919965) is 3-(3,5-dimethylpyrazol-1-yl)-1-[3-[2-(4-fluorophenoxy)ethyl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3,5-dimethylpyrazol-1-yl)-1-[3-[2-(4-fluorophenoxy)ethyl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3,5-dimethylpyrazol-1-yl)-1-[3-[2-(4-fluorophenoxy)ethyl]pyrrolidin-1-yl]propan-1-one is Cc1cc(C)n(CCC(=O)N2CCC(CCOc3ccc(F)cc3)C2)n1.
What is the InChIKey of 3-(3,5-dimethylpyrazol-1-yl)-1-[3-[2-(4-fluorophenoxy)ethyl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is WVHDLAPABMJIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O2/c1-15-13-16(2)24(22-15)11-8-20(25)23-10-7-17(14-23)9-12-26-19-5-3-18(21)4-6-19/h3-6,13,17H,7-12,14H2,1-2H3.
What are the key properties of 3-(3,5-dimethylpyrazol-1-yl)-1-[3-[2-(4-fluorophenoxy)ethyl]pyrrolidin-1-yl]propan-1-one?
3-(3,5-dimethylpyrazol-1-yl)-1-[3-[2-(4-fluorophenoxy)ethyl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 359.45 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylpyrazol-1-yl)-1-[3-[2-(4-fluorophenoxy)ethyl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 91919965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).