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

C27H32FN3O3 — CID 93229300

IUPACethyl (3R)-1-[2-[(3S)-5-(2,4-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(CC(=O)N2N=C(c3ccc(C)cc3C)C[C@H]2c2cccc(F)c2)C1
InChIInChI=1S/C27H32FN3O3/c1-4-34-27(33)21-8-6-12-30(16-21)17-26(32)31-25(20-7-5-9-22(28)14-20)15-24(29-31)23-11-10-18(2)13-19(23)3/h5,7,9-11,13-14,21,25H,4,6,8,12,15-17H2,1-3H3/t21-,25+/m1/s1
InChIKeyDWCRCQWBWYUFEZ-BWKNWUBXSA-N
MW465.57 g/mol
LogP4.40
Rot. Bonds6

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

ethyl (3R)-1-[2-[(3S)-5-(2,4-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate (PubChem CID 93229300) has the molecular formula C27H32FN3O3 and a molecular weight of 465.57 g/mol. Its IUPAC name is ethyl (3R)-1-[2-[(3S)-5-(2,4-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[2-[(3S)-5-(2,4-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
PubChem CID93229300
Molecular FormulaC27H32FN3O3
Molecular Weight465.57 g/mol
Exact Mass465.24
IUPAC Nameethyl (3R)-1-[2-[(3S)-5-(2,4-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(CC(=O)N2N=C(c3ccc(C)cc3C)C[C@H]2c2cccc(F)c2)C1
InChIInChI=1S/C27H32FN3O3/c1-4-34-27(33)21-8-6-12-30(16-21)17-26(32)31-25(20-7-5-9-22(28)14-20)15-24(29-31)23-11-10-18(2)13-19(23)3/h5,7,9-11,13-14,21,25H,4,6,8,12,15-17H2,1-3H3/t21-,25+/m1/s1
InChIKeyDWCRCQWBWYUFEZ-BWKNWUBXSA-N
XLogP4.40
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.57
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-(3-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 46030791
ethyl 1-[2-[5-(2,5-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 46031008
ethyl (3R)-1-[2-[(3S)-5-(2,5-dimethylphenyl)-3-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 93230123
ethyl (3S)-1-[2-[(3S)-3-(2,4-dimethoxyphenyl)-5-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 93228285
ethyl 1-[2-[5-(2,5-dimethylphenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 46031517
ethyl (3R)-1-[2-[(3R)-5-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 98632076
ethyl 1-[2-[5-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 46031366
ethyl (3S)-1-[2-[(3R)-5-(2,5-dimethylphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 98632365
ethyl (3S)-1-[2-[(3R)-5-(3,4-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 98632081
ethyl (3R)-1-[2-[(3S)-5-(2,4-dimethoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 93226492
ethyl (3R)-1-[2-[(3S)-3-(4-chlorophenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 93229552

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[2-[(3S)-5-(2,4-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[2-[(3S)-5-(2,4-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate (CID 93229300) is ethyl (3R)-1-[2-[(3S)-5-(2,4-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[2-[(3S)-5-(2,4-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[2-[(3S)-5-(2,4-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(CC(=O)N2N=C(c3ccc(C)cc3C)C[C@H]2c2cccc(F)c2)C1.
What is the InChIKey of ethyl (3R)-1-[2-[(3S)-5-(2,4-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate?
The InChIKey is DWCRCQWBWYUFEZ-BWKNWUBXSA-N. The full InChI is InChI=1S/C27H32FN3O3/c1-4-34-27(33)21-8-6-12-30(16-21)17-26(32)31-25(20-7-5-9-22(28)14-20)15-24(29-31)23-11-10-18(2)13-19(23)3/h5,7,9-11,13-14,21,25H,4,6,8,12,15-17H2,1-3H3/t21-,25+/m1/s1.
What are the key properties of ethyl (3R)-1-[2-[(3S)-5-(2,4-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate?
ethyl (3R)-1-[2-[(3S)-5-(2,4-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate has a molecular weight of 465.57 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[2-[(3S)-5-(2,4-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate is sourced from PubChem (CID 93229300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).