ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[(3S)-3-hydroxypiperidin-1-yl]methyl]pyrazole-4-carboxylate

C20H25N3O5 — CID 125171295

IUPACethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[(3S)-3-hydroxypiperidin-1-yl]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc3c(c2)OCCO3)c1CN1CCC[C@H](O)C1
InChIInChI=1S/C20H25N3O5/c1-2-26-20(25)16-11-21-23(17(16)13-22-7-3-4-15(24)12-22)14-5-6-18-19(10-14)28-9-8-27-18/h5-6,10-11,15,24H,2-4,7-9,12-13H2,1H3/t15-/m0/s1
InChIKeyVVZHZZKFDQDJAE-HNNXBMFYSA-N
MW387.44 g/mol
LogP1.78
Rot. Bonds5

About ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[(3S)-3-hydroxypiperidin-1-yl]methyl]pyrazole-4-carboxylate

ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[(3S)-3-hydroxypiperidin-1-yl]methyl]pyrazole-4-carboxylate (PubChem CID 125171295) has the molecular formula C20H25N3O5 and a molecular weight of 387.44 g/mol. Its IUPAC name is ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[(3S)-3-hydroxypiperidin-1-yl]methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[(3S)-3-hydroxypiperidin-1-yl]methyl]pyrazole-4-carboxylate
PubChem CID125171295
Molecular FormulaC20H25N3O5
Molecular Weight387.44 g/mol
Exact Mass387.18
IUPAC Nameethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[(3S)-3-hydroxypiperidin-1-yl]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc3c(c2)OCCO3)c1CN1CCC[C@H](O)C1
InChIInChI=1S/C20H25N3O5/c1-2-26-20(25)16-11-21-23(17(16)13-22-7-3-4-15(24)12-22)14-5-6-18-19(10-14)28-9-8-27-18/h5-6,10-11,15,24H,2-4,7-9,12-13H2,1H3/t15-/m0/s1
InChIKeyVVZHZZKFDQDJAE-HNNXBMFYSA-N
XLogP1.78
TPSA86.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]pyrazole-4-carboxylate
CID 56858029
ethyl 1-methyl-5-[[(3S)-3-methylpiperidin-1-yl]methyl]pyrazole-4-carboxylate
CID 124574199
ethyl 1-methyl-5-[[(3R)-3-methylpiperidin-1-yl]methyl]pyrazole-4-carboxylate
CID 124574200
ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(1-thiophen-2-ylpropylamino)methyl]pyrazole-4-carboxylate
CID 45207047
ethyl 5-[(3-carbamoylpiperidin-1-yl)methyl]-1-(2-fluorophenyl)pyrazole-4-carboxylate
CID 126467541
ethyl 2-[(3-hydroxypiperidin-1-yl)methyl]furan-3-carboxylate
CID 51072760
ethyl 5-amino-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl]pyrazole-4-carboxylate
CID 46363391
ethyl 1-[3-[(3R)-3-hydroxypiperidin-1-yl]phenyl]-5-[(2R)-3-imino-2-(1-methyltriazol-4-yl)propyl]pyrazole-4-carboxylate
CID 145289974
1-(1,3-benzodioxol-5-yl)-5-ethylpyrazole-4-carboxylic acid
CID 82361143
ethyl 5-cyclopropyl-1-(4-fluorophenyl)pyrazole-4-carboxylate
CID 63234939
ethyl 6-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]pyridine-3-carboxylate
CID 32799778
ethyl 5-cyclopropyl-1-(4-methylphenyl)pyrazole-4-carboxylate
CID 63235023

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[(3S)-3-hydroxypiperidin-1-yl]methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[(3S)-3-hydroxypiperidin-1-yl]methyl]pyrazole-4-carboxylate (CID 125171295) is ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[(3S)-3-hydroxypiperidin-1-yl]methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[(3S)-3-hydroxypiperidin-1-yl]methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[(3S)-3-hydroxypiperidin-1-yl]methyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc3c(c2)OCCO3)c1CN1CCC[C@H](O)C1.
What is the InChIKey of ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[(3S)-3-hydroxypiperidin-1-yl]methyl]pyrazole-4-carboxylate?
The InChIKey is VVZHZZKFDQDJAE-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H25N3O5/c1-2-26-20(25)16-11-21-23(17(16)13-22-7-3-4-15(24)12-22)14-5-6-18-19(10-14)28-9-8-27-18/h5-6,10-11,15,24H,2-4,7-9,12-13H2,1H3/t15-/m0/s1.
What are the key properties of ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[(3S)-3-hydroxypiperidin-1-yl]methyl]pyrazole-4-carboxylate?
ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[(3S)-3-hydroxypiperidin-1-yl]methyl]pyrazole-4-carboxylate has a molecular weight of 387.44 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[(3S)-3-hydroxypiperidin-1-yl]methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 125171295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).