3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[3-(2-fluorophenoxy)azetidin-1-yl]butan-1-one

C20H24FN3O3 — CID 90651927

IUPAC3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[3-(2-fluorophenoxy)azetidin-1-yl]butan-1-one
SMILESCC(=O)c1c(C)nn(C(C)CC(=O)N2CC(Oc3ccccc3F)C2)c1C
InChIInChI=1S/C20H24FN3O3/c1-12(24-14(3)20(15(4)25)13(2)22-24)9-19(26)23-10-16(11-23)27-18-8-6-5-7-17(18)21/h5-8,12,16H,9-11H2,1-4H3
InChIKeyKKFLMCMOXCZMHR-UHFFFAOYSA-N
MW373.43 g/mol
LogP3.08
Rot. Bonds6

About 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[3-(2-fluorophenoxy)azetidin-1-yl]butan-1-one

3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[3-(2-fluorophenoxy)azetidin-1-yl]butan-1-one (PubChem CID 90651927) has the molecular formula C20H24FN3O3 and a molecular weight of 373.43 g/mol. Its IUPAC name is 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[3-(2-fluorophenoxy)azetidin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[3-(2-fluorophenoxy)azetidin-1-yl]butan-1-one
PubChem CID90651927
Molecular FormulaC20H24FN3O3
Molecular Weight373.43 g/mol
Exact Mass373.18
IUPAC Name3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[3-(2-fluorophenoxy)azetidin-1-yl]butan-1-one
SMILESCC(=O)c1c(C)nn(C(C)CC(=O)N2CC(Oc3ccccc3F)C2)c1C
InChIInChI=1S/C20H24FN3O3/c1-12(24-14(3)20(15(4)25)13(2)22-24)9-19(26)23-10-16(11-23)27-18-8-6-5-7-17(18)21/h5-8,12,16H,9-11H2,1-4H3
InChIKeyKKFLMCMOXCZMHR-UHFFFAOYSA-N
XLogP3.08
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(4-hydroxy-4-phenylpiperidin-1-yl)butan-1-one
CID 126449738
1-[4-(2-fluorophenoxy)piperidin-1-yl]-3-pyrazol-1-ylbutan-1-one
CID 46957140
(2S)-2-ethoxy-1-[3-(2-fluorophenoxy)azetidin-1-yl]propan-1-one
CID 126438416
(3S)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]butan-1-one
CID 126440847
1-[3-(2-chlorophenoxy)azetidin-1-yl]-3-imidazol-1-ylbutan-1-one
CID 118786424
(2R)-2-[3-(2-fluorophenoxy)azetidin-1-yl]-N-(2-methylpropyl)propanamide
CID 125169498
3-(2-fluorophenoxy)-N-[(2R)-1-methoxybutan-2-yl]azetidine-1-carboxamide
CID 126441973
2-(2-fluorophenoxy)-1-[3-[(4-methoxy-1,3-benzothiazol-2-yl)oxy]azetidin-1-yl]ethanone
CID 71796263
1-[(3S)-3-[3-(2-fluorophenoxy)azetidine-1-carbonyl]piperidin-1-yl]-2-methoxyethanone
CID 97187034
(2S)-2-[3-(2-fluorophenoxy)azetidin-1-yl]-N-prop-2-enylpropanamide
CID 124757769
1-[2-[3-(2-fluorophenoxy)azetidin-1-yl]-2-oxoethyl]quinolin-4-one
CID 90651811
3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(oxan-4-yl)butanamide
CID 118795493

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[3-(2-fluorophenoxy)azetidin-1-yl]butan-1-one?
The IUPAC name of 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[3-(2-fluorophenoxy)azetidin-1-yl]butan-1-one (CID 90651927) is 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[3-(2-fluorophenoxy)azetidin-1-yl]butan-1-one.
What is the SMILES notation for 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[3-(2-fluorophenoxy)azetidin-1-yl]butan-1-one?
The canonical SMILES for 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[3-(2-fluorophenoxy)azetidin-1-yl]butan-1-one is CC(=O)c1c(C)nn(C(C)CC(=O)N2CC(Oc3ccccc3F)C2)c1C.
What is the InChIKey of 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[3-(2-fluorophenoxy)azetidin-1-yl]butan-1-one?
The InChIKey is KKFLMCMOXCZMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O3/c1-12(24-14(3)20(15(4)25)13(2)22-24)9-19(26)23-10-16(11-23)27-18-8-6-5-7-17(18)21/h5-8,12,16H,9-11H2,1-4H3.
What are the key properties of 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[3-(2-fluorophenoxy)azetidin-1-yl]butan-1-one?
3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[3-(2-fluorophenoxy)azetidin-1-yl]butan-1-one has a molecular weight of 373.43 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[3-(2-fluorophenoxy)azetidin-1-yl]butan-1-one is sourced from PubChem (CID 90651927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).