ethyl 1-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate

C26H28FN3O5 — CID 93230052

IUPACethyl 1-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CC(=O)N2N=C(c3cccc(F)c3)C[C@@H]2c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C26H28FN3O5/c1-2-33-26(32)17-8-10-29(11-9-17)15-25(31)30-22(19-6-7-23-24(13-19)35-16-34-23)14-21(28-30)18-4-3-5-20(27)12-18/h3-7,12-13,17,22H,2,8-11,14-16H2,1H3/t22-/m1/s1
InChIKeyVOBSHWPAGXLFKM-JOCHJYFZSA-N
MW481.52 g/mol
LogP3.51
Rot. Bonds6

About ethyl 1-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate

ethyl 1-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate (PubChem CID 93230052) has the molecular formula C26H28FN3O5 and a molecular weight of 481.52 g/mol. Its IUPAC name is ethyl 1-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
PubChem CID93230052
Molecular FormulaC26H28FN3O5
Molecular Weight481.52 g/mol
Exact Mass481.20
IUPAC Nameethyl 1-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CC(=O)N2N=C(c3cccc(F)c3)C[C@@H]2c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C26H28FN3O5/c1-2-33-26(32)17-8-10-29(11-9-17)15-25(31)30-22(19-6-7-23-24(13-19)35-16-34-23)14-21(28-30)18-4-3-5-20(27)12-18/h3-7,12-13,17,22H,2,8-11,14-16H2,1H3/t22-/m1/s1
InChIKeyVOBSHWPAGXLFKM-JOCHJYFZSA-N
XLogP3.51
TPSA80.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.52
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-[2-[3-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 46030162
ethyl 1-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 93227253
ethyl 1-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 93230024
1-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 93228105
ethyl 1-[2-[5-(3-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 46030791
1-[3-(1,3-benzodioxol-5-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone
CID 46031045
1-[(3S)-3-(1,3-benzodioxol-5-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 93228961
ethyl 1-[2-[(3S)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 93230005
1-[(3S)-3-(1,3-benzodioxol-5-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 93228959
1-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone
CID 93227291
1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-benzylpiperidin-1-yl)ethanone
CID 93228999
1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 93227294

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate (CID 93230052) is ethyl 1-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(CC(=O)N2N=C(c3cccc(F)c3)C[C@@H]2c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of ethyl 1-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate?
The InChIKey is VOBSHWPAGXLFKM-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H28FN3O5/c1-2-33-26(32)17-8-10-29(11-9-17)15-25(31)30-22(19-6-7-23-24(13-19)35-16-34-23)14-21(28-30)18-4-3-5-20(27)12-18/h3-7,12-13,17,22H,2,8-11,14-16H2,1H3/t22-/m1/s1.
What are the key properties of ethyl 1-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate?
ethyl 1-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate has a molecular weight of 481.52 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate is sourced from PubChem (CID 93230052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).