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

C25H28FN3O3 — CID 98632379

IUPACethyl (2S)-1-[2-[(3R)-5-(2-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCCN1CC(=O)N1N=C(c2ccccc2F)C[C@@H]1c1ccccc1
InChIInChI=1S/C25H28FN3O3/c1-2-32-25(31)22-14-8-9-15-28(22)17-24(30)29-23(18-10-4-3-5-11-18)16-21(27-29)19-12-6-7-13-20(19)26/h3-7,10-13,22-23H,2,8-9,14-17H2,1H3/t22-,23+/m0/s1
InChIKeyCJPSMETXTZBKLW-XZOQPEGZSA-N
MW437.52 g/mol
LogP3.92
Rot. Bonds6

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

ethyl (2S)-1-[2-[(3R)-5-(2-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate (PubChem CID 98632379) has the molecular formula C25H28FN3O3 and a molecular weight of 437.52 g/mol. Its IUPAC name is ethyl (2S)-1-[2-[(3R)-5-(2-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-[2-[(3R)-5-(2-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
PubChem CID98632379
Molecular FormulaC25H28FN3O3
Molecular Weight437.52 g/mol
Exact Mass437.21
IUPAC Nameethyl (2S)-1-[2-[(3R)-5-(2-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCCN1CC(=O)N1N=C(c2ccccc2F)C[C@@H]1c1ccccc1
InChIInChI=1S/C25H28FN3O3/c1-2-32-25(31)22-14-8-9-15-28(22)17-24(30)29-23(18-10-4-3-5-11-18)16-21(27-29)19-12-6-7-13-20(19)26/h3-7,10-13,22-23H,2,8-9,14-17H2,1H3/t22-,23+/m0/s1
InChIKeyCJPSMETXTZBKLW-XZOQPEGZSA-N
XLogP3.92
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2R)-1-[2-[(3S)-5-(2-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
CID 93227710
ethyl (2R)-1-[2-[(3R)-3-(2-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
CID 98632494
ethyl (2R)-1-[2-[(3S)-5-(4-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
CID 93227604
ethyl 1-[2-[5-(2,4-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
CID 46030549
ethyl 1-[2-[5-(2-chlorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
CID 46030560
ethyl (2R)-1-[2-[(3S)-5-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
CID 93227756
ethyl 1-[2-[3-(4-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
CID 46030377
ethyl (2S)-1-[2-[(3S)-5-(2,4-dimethylphenyl)-3-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
CID 93228111
ethyl (2S)-1-[2-[(3R)-5-(2,5-dimethylphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
CID 98632339
ethyl 1-[2-[3-(4-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
CID 46030352
ethyl (3R)-1-[2-[(3S)-5-(2-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 93226769
ethyl (2S)-1-[2-[(3R)-5-(2,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
CID 98632176

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-[2-[(3R)-5-(2-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate?
The IUPAC name of ethyl (2S)-1-[2-[(3R)-5-(2-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate (CID 98632379) is ethyl (2S)-1-[2-[(3R)-5-(2-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-[2-[(3R)-5-(2-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-[2-[(3R)-5-(2-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate is CCOC(=O)[C@@H]1CCCCN1CC(=O)N1N=C(c2ccccc2F)C[C@@H]1c1ccccc1.
What is the InChIKey of ethyl (2S)-1-[2-[(3R)-5-(2-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate?
The InChIKey is CJPSMETXTZBKLW-XZOQPEGZSA-N. The full InChI is InChI=1S/C25H28FN3O3/c1-2-32-25(31)22-14-8-9-15-28(22)17-24(30)29-23(18-10-4-3-5-11-18)16-21(27-29)19-12-6-7-13-20(19)26/h3-7,10-13,22-23H,2,8-9,14-17H2,1H3/t22-,23+/m0/s1.
What are the key properties of ethyl (2S)-1-[2-[(3R)-5-(2-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate?
ethyl (2S)-1-[2-[(3R)-5-(2-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate has a molecular weight of 437.52 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-[2-[(3R)-5-(2-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate is sourced from PubChem (CID 98632379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).