ethyl 4-[2-[(3S)-5-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate

C27H34N4O4 — CID 93228029

IUPACethyl 4-[2-[(3S)-5-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC(=O)N2N=C(c3cc(C)ccc3C)C[C@H]2c2ccc(OC)cc2)CC1
InChIInChI=1S/C27H34N4O4/c1-5-35-27(33)30-14-12-29(13-15-30)18-26(32)31-25(21-8-10-22(34-4)11-9-21)17-24(28-31)23-16-19(2)6-7-20(23)3/h6-11,16,25H,5,12-15,17-18H2,1-4H3/t25-/m0/s1
InChIKeyXBWSBGCWBPNVCZ-VWLOTQADSA-N
MW478.59 g/mol
LogP3.76
Rot. Bonds6

About ethyl 4-[2-[(3S)-5-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate

ethyl 4-[2-[(3S)-5-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate (PubChem CID 93228029) has the molecular formula C27H34N4O4 and a molecular weight of 478.59 g/mol. Its IUPAC name is ethyl 4-[2-[(3S)-5-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(3S)-5-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate
PubChem CID93228029
Molecular FormulaC27H34N4O4
Molecular Weight478.59 g/mol
Exact Mass478.26
IUPAC Nameethyl 4-[2-[(3S)-5-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC(=O)N2N=C(c3cc(C)ccc3C)C[C@H]2c2ccc(OC)cc2)CC1
InChIInChI=1S/C27H34N4O4/c1-5-35-27(33)30-14-12-29(13-15-30)18-26(32)31-25(21-8-10-22(34-4)11-9-21)17-24(28-31)23-16-19(2)6-7-20(23)3/h6-11,16,25H,5,12-15,17-18H2,1-4H3/t25-/m0/s1
InChIKeyXBWSBGCWBPNVCZ-VWLOTQADSA-N
XLogP3.76
TPSA74.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[2-[(3S)-5-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[2-[(3S)-5-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 93228025
ethyl 4-[2-[5-(2,4-dimethylphenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 46030493
ethyl 1-[2-[5-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 46031366
1-[5-(2,5-dimethylphenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 46030944
ethyl 1-[2-[(3R)-5-(2,5-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 93228381
ethyl 4-[2-[(3R)-5-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 93228080
1-[(3R)-5-(2,5-dimethylphenyl)-3-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 93230108
ethyl 4-[2-[5-(2,4-dimethoxyphenyl)-3-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 46030653
ethyl 4-[2-[3-(2,5-dimethoxyphenyl)-5-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 46154023
ethyl 1-[2-[3-(4-chlorophenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 46031337
1-[(3R)-3-(2,4-dimethoxyphenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 93229019
1-[(3S)-5-(2,5-dimethylphenyl)-3-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 93230109

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(3S)-5-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[(3S)-5-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate (CID 93228029) is ethyl 4-[2-[(3S)-5-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(3S)-5-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[(3S)-5-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(CC(=O)N2N=C(c3cc(C)ccc3C)C[C@H]2c2ccc(OC)cc2)CC1.
What is the InChIKey of ethyl 4-[2-[(3S)-5-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate?
The InChIKey is XBWSBGCWBPNVCZ-VWLOTQADSA-N. The full InChI is InChI=1S/C27H34N4O4/c1-5-35-27(33)30-14-12-29(13-15-30)18-26(32)31-25(21-8-10-22(34-4)11-9-21)17-24(28-31)23-16-19(2)6-7-20(23)3/h6-11,16,25H,5,12-15,17-18H2,1-4H3/t25-/m0/s1.
What are the key properties of ethyl 4-[2-[(3S)-5-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate?
ethyl 4-[2-[(3S)-5-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate has a molecular weight of 478.59 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(3S)-5-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate is sourced from PubChem (CID 93228029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).