(2S)-1-(azepan-1-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one

C14H20F3N3O — CID 51390470

IUPAC(2S)-1-(azepan-1-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
SMILESCc1cc(C(F)(F)F)nn1[C@@H](C)C(=O)N1CCCCCC1
InChIInChI=1S/C14H20F3N3O/c1-10-9-12(14(15,16)17)18-20(10)11(2)13(21)19-7-5-3-4-6-8-19/h9,11H,3-8H2,1-2H3/t11-/m0/s1
InChIKeyLHIZERAWEFKFHY-NSHDSACASA-N
MW303.33 g/mol
LogP3.17
Rot. Bonds2

About (2S)-1-(azepan-1-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one

(2S)-1-(azepan-1-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one (PubChem CID 51390470) has the molecular formula C14H20F3N3O and a molecular weight of 303.33 g/mol. Its IUPAC name is (2S)-1-(azepan-1-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-1-(azepan-1-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
PubChem CID51390470
Molecular FormulaC14H20F3N3O
Molecular Weight303.33 g/mol
Exact Mass303.16
IUPAC Name(2S)-1-(azepan-1-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
SMILESCc1cc(C(F)(F)F)nn1[C@@H](C)C(=O)N1CCCCCC1
InChIInChI=1S/C14H20F3N3O/c1-10-9-12(14(15,16)17)18-20(10)11(2)13(21)19-7-5-3-4-6-8-19/h9,11H,3-8H2,1-2H3/t11-/m0/s1
InChIKeyLHIZERAWEFKFHY-NSHDSACASA-N
XLogP3.17
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
CID 40641971
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
CID 4768346
2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-piperidin-1-yl-2-(1,3-thiazol-2-yl)ethanone
CID 142795327
(2R)-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 35527896
2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 45154034
1-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
CID 4773025
(2R)-1-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
CID 51617113
1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
CID 19536217
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
CID 19536203
N-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19338689
N-cyclopentyl-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 4772164
1-(4-methylpyrazol-1-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(azepan-1-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one?
The IUPAC name of (2S)-1-(azepan-1-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one (CID 51390470) is (2S)-1-(azepan-1-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one.
What is the SMILES notation for (2S)-1-(azepan-1-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one?
The canonical SMILES for (2S)-1-(azepan-1-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one is Cc1cc(C(F)(F)F)nn1[C@@H](C)C(=O)N1CCCCCC1.
What is the InChIKey of (2S)-1-(azepan-1-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one?
The InChIKey is LHIZERAWEFKFHY-NSHDSACASA-N. The full InChI is InChI=1S/C14H20F3N3O/c1-10-9-12(14(15,16)17)18-20(10)11(2)13(21)19-7-5-3-4-6-8-19/h9,11H,3-8H2,1-2H3/t11-/m0/s1.
What are the key properties of (2S)-1-(azepan-1-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one?
(2S)-1-(azepan-1-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one has a molecular weight of 303.33 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(azepan-1-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one is sourced from PubChem (CID 51390470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).