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

C26H30FN3O3 — CID 93227604

IUPACethyl (2R)-1-[2-[(3S)-5-(4-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
SMILESCCOC(=O)[C@H]1CCCCN1CC(=O)N1N=C(c2ccc(F)cc2)C[C@H]1c1ccc(C)cc1
InChIInChI=1S/C26H30FN3O3/c1-3-33-26(32)23-6-4-5-15-29(23)17-25(31)30-24(20-9-7-18(2)8-10-20)16-22(28-30)19-11-13-21(27)14-12-19/h7-14,23-24H,3-6,15-17H2,1-2H3/t23-,24+/m1/s1
InChIKeyDJMNYEMBZIJCPE-RPWUZVMVSA-N
MW451.54 g/mol
LogP4.23
Rot. Bonds6

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

ethyl (2R)-1-[2-[(3S)-5-(4-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate (PubChem CID 93227604) has the molecular formula C26H30FN3O3 and a molecular weight of 451.54 g/mol. Its IUPAC name is ethyl (2R)-1-[2-[(3S)-5-(4-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-1-[2-[(3S)-5-(4-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
PubChem CID93227604
Molecular FormulaC26H30FN3O3
Molecular Weight451.54 g/mol
Exact Mass451.23
IUPAC Nameethyl (2R)-1-[2-[(3S)-5-(4-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
SMILESCCOC(=O)[C@H]1CCCCN1CC(=O)N1N=C(c2ccc(F)cc2)C[C@H]1c1ccc(C)cc1
InChIInChI=1S/C26H30FN3O3/c1-3-33-26(32)23-6-4-5-15-29(23)17-25(31)30-24(20-9-7-18(2)8-10-20)16-22(28-30)19-11-13-21(27)14-12-19/h7-14,23-24H,3-6,15-17H2,1-2H3/t23-,24+/m1/s1
InChIKeyDJMNYEMBZIJCPE-RPWUZVMVSA-N
XLogP4.23
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[2-[3-(2,5-dimethylphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
CID 42844814
ethyl 1-[2-[3-(4-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
CID 46030377
ethyl 1-[2-[3-(4-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
CID 46030352
ethyl (2R)-1-[2-[(3S)-5-(2-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
CID 93227710
ethyl (2S)-1-[2-[(3R)-5-(2-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
CID 98632379
ethyl (2R)-1-[2-[(3R)-3-(2-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
CID 98632494
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-[(3S)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 93230005
ethyl (2R)-1-[2-[(3S)-5-(4-methoxyphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
CID 93227986
ethyl (2R)-1-[2-[(3R)-5-(4-methoxyphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
CID 98632392
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-[3-(2-chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
CID 46030348

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-1-[2-[(3S)-5-(4-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate?
The IUPAC name of ethyl (2R)-1-[2-[(3S)-5-(4-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate (CID 93227604) is ethyl (2R)-1-[2-[(3S)-5-(4-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate.
What is the SMILES notation for ethyl (2R)-1-[2-[(3S)-5-(4-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate?
The canonical SMILES for ethyl (2R)-1-[2-[(3S)-5-(4-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate is CCOC(=O)[C@H]1CCCCN1CC(=O)N1N=C(c2ccc(F)cc2)C[C@H]1c1ccc(C)cc1.
What is the InChIKey of ethyl (2R)-1-[2-[(3S)-5-(4-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate?
The InChIKey is DJMNYEMBZIJCPE-RPWUZVMVSA-N. The full InChI is InChI=1S/C26H30FN3O3/c1-3-33-26(32)23-6-4-5-15-29(23)17-25(31)30-24(20-9-7-18(2)8-10-20)16-22(28-30)19-11-13-21(27)14-12-19/h7-14,23-24H,3-6,15-17H2,1-2H3/t23-,24+/m1/s1.
What are the key properties of ethyl (2R)-1-[2-[(3S)-5-(4-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate?
ethyl (2R)-1-[2-[(3S)-5-(4-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate has a molecular weight of 451.54 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-1-[2-[(3S)-5-(4-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate is sourced from PubChem (CID 93227604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).