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

C28H33N3O5 — CID 93230024

IUPACethyl 1-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CC(=O)N2N=C(c3ccc(C)cc3C)C[C@@H]2c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C28H33N3O5/c1-4-34-28(33)20-9-11-30(12-10-20)16-27(32)31-24(21-6-8-25-26(14-21)36-17-35-25)15-23(29-31)22-7-5-18(2)13-19(22)3/h5-8,13-14,20,24H,4,9-12,15-17H2,1-3H3/t24-/m1/s1
InChIKeyUADJPHAEWCBUOZ-XMMPIXPASA-N
MW491.59 g/mol
LogP3.98
Rot. Bonds6

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

ethyl 1-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate (PubChem CID 93230024) has the molecular formula C28H33N3O5 and a molecular weight of 491.59 g/mol. Its IUPAC name is ethyl 1-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
PubChem CID93230024
Molecular FormulaC28H33N3O5
Molecular Weight491.59 g/mol
Exact Mass491.24
IUPAC Nameethyl 1-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CC(=O)N2N=C(c3ccc(C)cc3C)C[C@@H]2c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C28H33N3O5/c1-4-34-28(33)20-9-11-30(12-10-20)16-27(32)31-24(21-6-8-25-26(14-21)36-17-35-25)15-23(29-31)22-7-5-18(2)13-19(22)3/h5-8,13-14,20,24H,4,9-12,15-17H2,1-3H3/t24-/m1/s1
InChIKeyUADJPHAEWCBUOZ-XMMPIXPASA-N
XLogP3.98
TPSA80.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

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-[3-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 46030162
1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 93228098
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
ethyl 1-[2-[(3R)-5-(2,5-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 93228381
1-[3-(1,3-benzodioxol-5-yl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 46031553
1-[3-(1,3-benzodioxol-5-yl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 42845230
ethyl 1-[2-[3-(4-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 46031337
ethyl 1-[2-[(3S)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 93230005
1-[(3S)-5-(2,4-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone
CID 93228328
1-[5-(2,4-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 46030748
ethyl 4-[2-[5-(2,4-dimethylphenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 46030493

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(2,4-dimethylphenyl)-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-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate (CID 93230024) is ethyl 1-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(2,4-dimethylphenyl)-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-(2,4-dimethylphenyl)-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-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(CC(=O)N2N=C(c3ccc(C)cc3C)C[C@@H]2c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of ethyl 1-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate?
The InChIKey is UADJPHAEWCBUOZ-XMMPIXPASA-N. The full InChI is InChI=1S/C28H33N3O5/c1-4-34-28(33)20-9-11-30(12-10-20)16-27(32)31-24(21-6-8-25-26(14-21)36-17-35-25)15-23(29-31)22-7-5-18(2)13-19(22)3/h5-8,13-14,20,24H,4,9-12,15-17H2,1-3H3/t24-/m1/s1.
What are the key properties of ethyl 1-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate?
ethyl 1-[2-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate has a molecular weight of 491.59 g/mol, XLogP of 3.98, 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-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate is sourced from PubChem (CID 93230024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).