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

C25H29FN4O3 — CID 93227983

IUPACethyl 4-[2-[(3S)-5-(4-fluorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC(=O)N2N=C(c3ccc(F)cc3)C[C@H]2c2ccccc2C)CC1
InChIInChI=1S/C25H29FN4O3/c1-3-33-25(32)29-14-12-28(13-15-29)17-24(31)30-23(21-7-5-4-6-18(21)2)16-22(27-30)19-8-10-20(26)11-9-19/h4-11,23H,3,12-17H2,1-2H3/t23-/m0/s1
InChIKeyAOUPXIIYPQCCIS-QHCPKHFHSA-N
MW452.53 g/mol
LogP3.59
Rot. Bonds5

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

ethyl 4-[2-[(3S)-5-(4-fluorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate (PubChem CID 93227983) has the molecular formula C25H29FN4O3 and a molecular weight of 452.53 g/mol. Its IUPAC name is ethyl 4-[2-[(3S)-5-(4-fluorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(3S)-5-(4-fluorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate
PubChem CID93227983
Molecular FormulaC25H29FN4O3
Molecular Weight452.53 g/mol
Exact Mass452.22
IUPAC Nameethyl 4-[2-[(3S)-5-(4-fluorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC(=O)N2N=C(c3ccc(F)cc3)C[C@H]2c2ccccc2C)CC1
InChIInChI=1S/C25H29FN4O3/c1-3-33-25(32)29-14-12-28(13-15-29)17-24(31)30-23(21-7-5-4-6-18(21)2)16-22(27-30)19-8-10-20(26)11-9-19/h4-11,23H,3,12-17H2,1-2H3/t23-/m0/s1
InChIKeyAOUPXIIYPQCCIS-QHCPKHFHSA-N
XLogP3.59
TPSA65.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-[5-(4-fluorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 46154154
1-[5-(4-fluorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 46031238
ethyl 4-[2-[(3S)-5-(2,4-dimethylphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 93227997
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)-3-(2-fluorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 93226986
1-[(3R)-5-(4-methoxyphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 93229431
1-[5-(3-fluorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 42845242
ethyl (3R)-1-[2-[(3R)-3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 98631925
ethyl (3S)-1-[2-[(3R)-3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 98631927
1-[5-(4-fluorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[methyl-(1-methylpiperidin-4-yl)amino]ethanone
CID 46154155
1-[3,5-bis(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 46029935
1-[(3R)-3,5-bis(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 93226812

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(3S)-5-(4-fluorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[(3S)-5-(4-fluorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate (CID 93227983) is ethyl 4-[2-[(3S)-5-(4-fluorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(3S)-5-(4-fluorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[(3S)-5-(4-fluorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(CC(=O)N2N=C(c3ccc(F)cc3)C[C@H]2c2ccccc2C)CC1.
What is the InChIKey of ethyl 4-[2-[(3S)-5-(4-fluorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate?
The InChIKey is AOUPXIIYPQCCIS-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H29FN4O3/c1-3-33-25(32)29-14-12-28(13-15-29)17-24(31)30-23(21-7-5-4-6-18(21)2)16-22(27-30)19-8-10-20(26)11-9-19/h4-11,23H,3,12-17H2,1-2H3/t23-/m0/s1.
What are the key properties of ethyl 4-[2-[(3S)-5-(4-fluorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate?
ethyl 4-[2-[(3S)-5-(4-fluorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate has a molecular weight of 452.53 g/mol, XLogP of 3.59, 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-(4-fluorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate is sourced from PubChem (CID 93227983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).