ethyl 1-[1-[(2S)-2-acetyloxypropanoyl]piperidin-4-yl]-5-propylpyrazole-3-carboxylate

C19H29N3O5 — CID 46097753

IUPACethyl 1-[1-[(2S)-2-acetyloxypropanoyl]piperidin-4-yl]-5-propylpyrazole-3-carboxylate
SMILESCCCc1cc(C(=O)OCC)nn1C1CCN(C(=O)[C@H](C)OC(C)=O)CC1
InChIInChI=1S/C19H29N3O5/c1-5-7-16-12-17(19(25)26-6-2)20-22(16)15-8-10-21(11-9-15)18(24)13(3)27-14(4)23/h12-13,15H,5-11H2,1-4H3/t13-/m0/s1
InChIKeyVXSUOOWYLJRRDS-ZDUSSCGKSA-N
MW379.46 g/mol
LogP2.13
Rot. Bonds7

About ethyl 1-[1-[(2S)-2-acetyloxypropanoyl]piperidin-4-yl]-5-propylpyrazole-3-carboxylate

ethyl 1-[1-[(2S)-2-acetyloxypropanoyl]piperidin-4-yl]-5-propylpyrazole-3-carboxylate (PubChem CID 46097753) has the molecular formula C19H29N3O5 and a molecular weight of 379.46 g/mol. Its IUPAC name is ethyl 1-[1-[(2S)-2-acetyloxypropanoyl]piperidin-4-yl]-5-propylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-[(2S)-2-acetyloxypropanoyl]piperidin-4-yl]-5-propylpyrazole-3-carboxylate
PubChem CID46097753
Molecular FormulaC19H29N3O5
Molecular Weight379.46 g/mol
Exact Mass379.21
IUPAC Nameethyl 1-[1-[(2S)-2-acetyloxypropanoyl]piperidin-4-yl]-5-propylpyrazole-3-carboxylate
SMILESCCCc1cc(C(=O)OCC)nn1C1CCN(C(=O)[C@H](C)OC(C)=O)CC1
InChIInChI=1S/C19H29N3O5/c1-5-7-16-12-17(19(25)26-6-2)20-22(16)15-8-10-21(11-9-15)18(24)13(3)27-14(4)23/h12-13,15H,5-11H2,1-4H3/t13-/m0/s1
InChIKeyVXSUOOWYLJRRDS-ZDUSSCGKSA-N
XLogP2.13
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-propyl-1-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]pyrazole-3-carboxylate
CID 83282464
butane;ethane;ethyl 1-cyclohexyl-5-ethylpyrazole-3-carboxylate
CID 143116712
ethyl 5-(4-fluorophenyl)-1-[1-[(2R)-2-phenoxypropanoyl]piperidin-4-yl]pyrazole-3-carboxylate
CID 92770029
ethyl 5-tert-butyl-1-[1-(4-tert-butylbenzoyl)piperidin-4-yl]pyrazole-3-carboxylate
CID 46097768
diethyl 1-cyclopentylpyrazole-3,5-dicarboxylate
CID 125461582
ethane;ethyl 5-bromo-1-cyclopentylpyrazole-3-carboxylate
CID 145329445
ethyl 5-(4-ethylphenyl)-1-[1-(3-phenylpropanoyl)piperidin-4-yl]pyrazole-3-carboxylate
CID 46097628
ethyl 1-[1-(cyclohexanecarbonyl)piperidin-4-yl]-5-(4-ethylphenyl)pyrazole-3-carboxylate
CID 46097620
[3-ethoxycarbonyl-1-(oxolan-2-yl)pyrazol-5-yl]boronic acid
CID 175577969
ethyl 3-[4-[(2S)-2-acetyloxypropanoyl]-1,4-diazepan-1-yl]-6,7-dichloroquinoxaline-2-carboxylate
CID 46093191
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] acetate
CID 168848786
ethyl 1-[2-(4-bromo-1H-pyrrole-2-carbonyl)oxypropanoyl]piperidine-4-carboxylate
CID 55406560

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-[(2S)-2-acetyloxypropanoyl]piperidin-4-yl]-5-propylpyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[1-[(2S)-2-acetyloxypropanoyl]piperidin-4-yl]-5-propylpyrazole-3-carboxylate (CID 46097753) is ethyl 1-[1-[(2S)-2-acetyloxypropanoyl]piperidin-4-yl]-5-propylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[1-[(2S)-2-acetyloxypropanoyl]piperidin-4-yl]-5-propylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[1-[(2S)-2-acetyloxypropanoyl]piperidin-4-yl]-5-propylpyrazole-3-carboxylate is CCCc1cc(C(=O)OCC)nn1C1CCN(C(=O)[C@H](C)OC(C)=O)CC1.
What is the InChIKey of ethyl 1-[1-[(2S)-2-acetyloxypropanoyl]piperidin-4-yl]-5-propylpyrazole-3-carboxylate?
The InChIKey is VXSUOOWYLJRRDS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H29N3O5/c1-5-7-16-12-17(19(25)26-6-2)20-22(16)15-8-10-21(11-9-15)18(24)13(3)27-14(4)23/h12-13,15H,5-11H2,1-4H3/t13-/m0/s1.
What are the key properties of ethyl 1-[1-[(2S)-2-acetyloxypropanoyl]piperidin-4-yl]-5-propylpyrazole-3-carboxylate?
ethyl 1-[1-[(2S)-2-acetyloxypropanoyl]piperidin-4-yl]-5-propylpyrazole-3-carboxylate has a molecular weight of 379.46 g/mol, XLogP of 2.13, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-[(2S)-2-acetyloxypropanoyl]piperidin-4-yl]-5-propylpyrazole-3-carboxylate is sourced from PubChem (CID 46097753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).