ethyl (3S)-3-[1-(1,5-dimethylpyrazole-4-carbonyl)piperidin-4-yl]-3-(4-fluorophenyl)propanoate

C22H28FN3O3 — CID 51936842

IUPACethyl (3S)-3-[1-(1,5-dimethylpyrazole-4-carbonyl)piperidin-4-yl]-3-(4-fluorophenyl)propanoate
SMILESCCOC(=O)C[C@H](c1ccc(F)cc1)C1CCN(C(=O)c2cnn(C)c2C)CC1
InChIInChI=1S/C22H28FN3O3/c1-4-29-21(27)13-19(16-5-7-18(23)8-6-16)17-9-11-26(12-10-17)22(28)20-14-24-25(3)15(20)2/h5-8,14,17,19H,4,9-13H2,1-3H3/t19-/m1/s1
InChIKeyUPEUNDQJBFNAKC-LJQANCHMSA-N
MW401.48 g/mol
LogP3.46
Rot. Bonds6

About ethyl (3S)-3-[1-(1,5-dimethylpyrazole-4-carbonyl)piperidin-4-yl]-3-(4-fluorophenyl)propanoate

ethyl (3S)-3-[1-(1,5-dimethylpyrazole-4-carbonyl)piperidin-4-yl]-3-(4-fluorophenyl)propanoate (PubChem CID 51936842) has the molecular formula C22H28FN3O3 and a molecular weight of 401.48 g/mol. Its IUPAC name is ethyl (3S)-3-[1-(1,5-dimethylpyrazole-4-carbonyl)piperidin-4-yl]-3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[1-(1,5-dimethylpyrazole-4-carbonyl)piperidin-4-yl]-3-(4-fluorophenyl)propanoate
PubChem CID51936842
Molecular FormulaC22H28FN3O3
Molecular Weight401.48 g/mol
Exact Mass401.21
IUPAC Nameethyl (3S)-3-[1-(1,5-dimethylpyrazole-4-carbonyl)piperidin-4-yl]-3-(4-fluorophenyl)propanoate
SMILESCCOC(=O)C[C@H](c1ccc(F)cc1)C1CCN(C(=O)c2cnn(C)c2C)CC1
InChIInChI=1S/C22H28FN3O3/c1-4-29-21(27)13-19(16-5-7-18(23)8-6-16)17-9-11-26(12-10-17)22(28)20-14-24-25(3)15(20)2/h5-8,14,17,19H,4,9-13H2,1-3H3/t19-/m1/s1
InChIKeyUPEUNDQJBFNAKC-LJQANCHMSA-N
XLogP3.46
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-(4-fluorophenyl)-3-[1-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)piperidin-4-yl]propanoate
CID 42951684
ethyl 3-(4-fluorophenyl)-3-[1-(2,4,5-trimethylfuran-3-carbonyl)piperidin-4-yl]propanoate
CID 42943474
ethyl (3S)-3-(4-fluorophenyl)-3-[1-(2-oxo-1H-quinoline-4-carbonyl)piperidin-4-yl]propanoate
CID 37039719
ethyl 3-(4-fluorophenyl)-3-piperidin-4-ylpropanoate
CID 18071355
ethyl (3R)-3-(4-fluorophenyl)-3-[1-[4-(tetrazol-1-yl)benzoyl]piperidin-4-yl]propanoate
CID 37039387
ethyl (3S)-3-[1-[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-4-yl]-3-(4-fluorophenyl)propanoate
CID 37039173
(4-chloropiperidin-1-yl)-(1,5-dimethylpyrazol-4-yl)methanone
CID 63390631
(1,5-dimethylpyrazol-4-yl)-[4-(ethylamino)piperidin-1-yl]methanone
CID 60818934
[4-(1-aminoethyl)piperidin-1-yl]-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]methanone
CID 119517949
(1,5-dimethylpyrazol-4-yl)-[4-[3-(4-fluorophenoxy)pyrazin-2-yl]piperidin-1-yl]methanone
CID 95822817
(3R,4S)-1-(1,5-dimethylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 16675037
ethyl (3R)-3-[1-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]piperidin-4-yl]-3-(4-fluorophenyl)propanoate
CID 51939416

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[1-(1,5-dimethylpyrazole-4-carbonyl)piperidin-4-yl]-3-(4-fluorophenyl)propanoate?
The IUPAC name of ethyl (3S)-3-[1-(1,5-dimethylpyrazole-4-carbonyl)piperidin-4-yl]-3-(4-fluorophenyl)propanoate (CID 51936842) is ethyl (3S)-3-[1-(1,5-dimethylpyrazole-4-carbonyl)piperidin-4-yl]-3-(4-fluorophenyl)propanoate.
What is the SMILES notation for ethyl (3S)-3-[1-(1,5-dimethylpyrazole-4-carbonyl)piperidin-4-yl]-3-(4-fluorophenyl)propanoate?
The canonical SMILES for ethyl (3S)-3-[1-(1,5-dimethylpyrazole-4-carbonyl)piperidin-4-yl]-3-(4-fluorophenyl)propanoate is CCOC(=O)C[C@H](c1ccc(F)cc1)C1CCN(C(=O)c2cnn(C)c2C)CC1.
What is the InChIKey of ethyl (3S)-3-[1-(1,5-dimethylpyrazole-4-carbonyl)piperidin-4-yl]-3-(4-fluorophenyl)propanoate?
The InChIKey is UPEUNDQJBFNAKC-LJQANCHMSA-N. The full InChI is InChI=1S/C22H28FN3O3/c1-4-29-21(27)13-19(16-5-7-18(23)8-6-16)17-9-11-26(12-10-17)22(28)20-14-24-25(3)15(20)2/h5-8,14,17,19H,4,9-13H2,1-3H3/t19-/m1/s1.
What are the key properties of ethyl (3S)-3-[1-(1,5-dimethylpyrazole-4-carbonyl)piperidin-4-yl]-3-(4-fluorophenyl)propanoate?
ethyl (3S)-3-[1-(1,5-dimethylpyrazole-4-carbonyl)piperidin-4-yl]-3-(4-fluorophenyl)propanoate has a molecular weight of 401.48 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[1-(1,5-dimethylpyrazole-4-carbonyl)piperidin-4-yl]-3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 51936842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).