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

C27H34N4O3 — CID 93227997

IUPACethyl 4-[2-[(3S)-5-(2,4-dimethylphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC(=O)N2N=C(c3ccc(C)cc3C)C[C@H]2c2ccccc2C)CC1
InChIInChI=1S/C27H34N4O3/c1-5-34-27(33)30-14-12-29(13-15-30)18-26(32)31-25(23-9-7-6-8-20(23)3)17-24(28-31)22-11-10-19(2)16-21(22)4/h6-11,16,25H,5,12-15,17-18H2,1-4H3/t25-/m0/s1
InChIKeyBVPFMJFBBDWBMX-VWLOTQADSA-N
MW462.59 g/mol
LogP4.06
Rot. Bonds5

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

ethyl 4-[2-[(3S)-5-(2,4-dimethylphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate (PubChem CID 93227997) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is ethyl 4-[2-[(3S)-5-(2,4-dimethylphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(3S)-5-(2,4-dimethylphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate
PubChem CID93227997
Molecular FormulaC27H34N4O3
Molecular Weight462.59 g/mol
Exact Mass462.26
IUPAC Nameethyl 4-[2-[(3S)-5-(2,4-dimethylphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC(=O)N2N=C(c3ccc(C)cc3C)C[C@H]2c2ccccc2C)CC1
InChIInChI=1S/C27H34N4O3/c1-5-34-27(33)30-14-12-29(13-15-30)18-26(32)31-25(23-9-7-6-8-20(23)3)17-24(28-31)22-11-10-19(2)16-21(22)4/h6-11,16,25H,5,12-15,17-18H2,1-4H3/t25-/m0/s1
InChIKeyBVPFMJFBBDWBMX-VWLOTQADSA-N
XLogP4.06
TPSA65.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-[(3S)-5-(2,4-dimethylphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 93229480
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-(2,4-dimethylphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 93229483
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 4-[2-[5-(2,4-dimethylphenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 46030493
ethyl 4-[2-[(3S)-5-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 93228025
2-(4-acetylpiperazin-1-yl)-1-[(3S)-5-(2,4-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93229810
2-(4-acetylpiperazin-1-yl)-1-[(3S)-5-(2,4-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93229933
ethyl 4-[2-[(3S)-5-(4-fluorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 93227983
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[5-(2,4-dimethylphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 46031300
1-[(3S)-5-(2,4-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 93229943

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(3S)-5-(2,4-dimethylphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[(3S)-5-(2,4-dimethylphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate (CID 93227997) is ethyl 4-[2-[(3S)-5-(2,4-dimethylphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(3S)-5-(2,4-dimethylphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[(3S)-5-(2,4-dimethylphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(CC(=O)N2N=C(c3ccc(C)cc3C)C[C@H]2c2ccccc2C)CC1.
What is the InChIKey of ethyl 4-[2-[(3S)-5-(2,4-dimethylphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate?
The InChIKey is BVPFMJFBBDWBMX-VWLOTQADSA-N. The full InChI is InChI=1S/C27H34N4O3/c1-5-34-27(33)30-14-12-29(13-15-30)18-26(32)31-25(23-9-7-6-8-20(23)3)17-24(28-31)22-11-10-19(2)16-21(22)4/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-(2,4-dimethylphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate?
ethyl 4-[2-[(3S)-5-(2,4-dimethylphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate has a molecular weight of 462.59 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(3S)-5-(2,4-dimethylphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate is sourced from PubChem (CID 93227997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).