(2S)-3-[1-(ethoxymethyl)-3,5-dimethylpyrazol-4-yl]-1-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-methylpropan-1-one

C17H26FN3O2 — CID 125421677

IUPAC(2S)-3-[1-(ethoxymethyl)-3,5-dimethylpyrazol-4-yl]-1-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-methylpropan-1-one
SMILESCCOCn1nc(C)c(C[C@H](C)C(=O)N2CCC=C(F)C2)c1C
InChIInChI=1S/C17H26FN3O2/c1-5-23-11-21-14(4)16(13(3)19-21)9-12(2)17(22)20-8-6-7-15(18)10-20/h7,12H,5-6,8-11H2,1-4H3/t12-/m0/s1
InChIKeyFXOVIQDEKJGPTD-LBPRGKRZSA-N
MW323.41 g/mol
LogP2.76
Rot. Bonds6

About (2S)-3-[1-(ethoxymethyl)-3,5-dimethylpyrazol-4-yl]-1-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-methylpropan-1-one

(2S)-3-[1-(ethoxymethyl)-3,5-dimethylpyrazol-4-yl]-1-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-methylpropan-1-one (PubChem CID 125421677) has the molecular formula C17H26FN3O2 and a molecular weight of 323.41 g/mol. Its IUPAC name is (2S)-3-[1-(ethoxymethyl)-3,5-dimethylpyrazol-4-yl]-1-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name(2S)-3-[1-(ethoxymethyl)-3,5-dimethylpyrazol-4-yl]-1-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-methylpropan-1-one
PubChem CID125421677
Molecular FormulaC17H26FN3O2
Molecular Weight323.41 g/mol
Exact Mass323.20
IUPAC Name(2S)-3-[1-(ethoxymethyl)-3,5-dimethylpyrazol-4-yl]-1-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-methylpropan-1-one
SMILESCCOCn1nc(C)c(C[C@H](C)C(=O)N2CCC=C(F)C2)c1C
InChIInChI=1S/C17H26FN3O2/c1-5-23-11-21-14(4)16(13(3)19-21)9-12(2)17(22)20-8-6-7-15(18)10-20/h7,12H,5-6,8-11H2,1-4H3/t12-/m0/s1
InChIKeyFXOVIQDEKJGPTD-LBPRGKRZSA-N
XLogP2.76
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S)-3-[1-(ethoxymethyl)-3,5-dimethylpyrazol-4-yl]-1-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-methylpropan-1-one with MolForge

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Related Compounds

3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N,N-dimethylpropanamide
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CID 53512119
1-[4-(2-methoxyethyl)piperidino]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)-1-propanone
CID 53150916
N,N-dimethyl-1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-4-azepanamine
CID 56906568
1-(4-Acetylpiperazin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 34840010
N-(2,2,2-trifluoroethyl)-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide
CID 49670390
1-(4-Acetyl-1,4-diazepan-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
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1-(3-Ethyl-4-morpholin-4-ylpyrrolidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
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(3S)-1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]piperidine-3-carboxamide
CID 97065153
N-(1-cyanobutan-2-yl)-3-[1-(ethoxymethyl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanamide
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(2S)-3-[1-(ethoxymethyl)-3,5-dimethylpyrazol-4-yl]-2-methyl-N-(1-methylcyclohexyl)propanamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[1-(ethoxymethyl)-3,5-dimethylpyrazol-4-yl]-1-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-methylpropan-1-one?
The IUPAC name of (2S)-3-[1-(ethoxymethyl)-3,5-dimethylpyrazol-4-yl]-1-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-methylpropan-1-one (CID 125421677) is (2S)-3-[1-(ethoxymethyl)-3,5-dimethylpyrazol-4-yl]-1-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-methylpropan-1-one.
What is the SMILES notation for (2S)-3-[1-(ethoxymethyl)-3,5-dimethylpyrazol-4-yl]-1-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-methylpropan-1-one?
The canonical SMILES for (2S)-3-[1-(ethoxymethyl)-3,5-dimethylpyrazol-4-yl]-1-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-methylpropan-1-one is CCOCn1nc(C)c(C[C@H](C)C(=O)N2CCC=C(F)C2)c1C.
What is the InChIKey of (2S)-3-[1-(ethoxymethyl)-3,5-dimethylpyrazol-4-yl]-1-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-methylpropan-1-one?
The InChIKey is FXOVIQDEKJGPTD-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H26FN3O2/c1-5-23-11-21-14(4)16(13(3)19-21)9-12(2)17(22)20-8-6-7-15(18)10-20/h7,12H,5-6,8-11H2,1-4H3/t12-/m0/s1.
What are the key properties of (2S)-3-[1-(ethoxymethyl)-3,5-dimethylpyrazol-4-yl]-1-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-methylpropan-1-one?
(2S)-3-[1-(ethoxymethyl)-3,5-dimethylpyrazol-4-yl]-1-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-methylpropan-1-one has a molecular weight of 323.41 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[1-(ethoxymethyl)-3,5-dimethylpyrazol-4-yl]-1-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-methylpropan-1-one is sourced from PubChem (CID 125421677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).