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

C27H32FN3O3 — CID 46030549

IUPACethyl 1-[2-[5-(2,4-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1CC(=O)N1N=C(c2ccc(C)cc2C)CC1c1cccc(F)c1
InChIInChI=1S/C27H32FN3O3/c1-4-34-27(33)24-10-5-6-13-30(24)17-26(32)31-25(20-8-7-9-21(28)15-20)16-23(29-31)22-12-11-18(2)14-19(22)3/h7-9,11-12,14-15,24-25H,4-6,10,13,16-17H2,1-3H3
InChIKeyJYAVXEAHRBLZLC-UHFFFAOYSA-N
MW465.57 g/mol
LogP4.54
Rot. Bonds6

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

ethyl 1-[2-[5-(2,4-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate (PubChem CID 46030549) has the molecular formula C27H32FN3O3 and a molecular weight of 465.57 g/mol. Its IUPAC name is ethyl 1-[2-[5-(2,4-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[5-(2,4-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
PubChem CID46030549
Molecular FormulaC27H32FN3O3
Molecular Weight465.57 g/mol
Exact Mass465.24
IUPAC Nameethyl 1-[2-[5-(2,4-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1CC(=O)N1N=C(c2ccc(C)cc2C)CC1c1cccc(F)c1
InChIInChI=1S/C27H32FN3O3/c1-4-34-27(33)24-10-5-6-13-30(24)17-26(32)31-25(20-8-7-9-21(28)15-20)16-23(29-31)22-12-11-18(2)14-19(22)3/h7-9,11-12,14-15,24-25H,4-6,10,13,16-17H2,1-3H3
InChIKeyJYAVXEAHRBLZLC-UHFFFAOYSA-N
XLogP4.54
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 ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

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 (3R)-1-[2-[(3S)-5-(2,4-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-3-carboxylate
CID 93229300
ethyl (2R)-1-[2-[(3R)-5-(2,4-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
CID 98632484
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-[(3S)-5-(2-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
CID 93227710
ethyl (2R)-1-[2-[(3S)-5-(4-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
CID 93227604
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-(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-(2,4-dimethoxyphenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
CID 46030524
ethyl 1-[2-[5-(2-chlorophenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate
CID 46030560
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 1-[2-[5-(2,4-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate?
The IUPAC name of ethyl 1-[2-[5-(2,4-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate (CID 46030549) is ethyl 1-[2-[5-(2,4-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate.
What is the SMILES notation for ethyl 1-[2-[5-(2,4-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate?
The canonical SMILES for ethyl 1-[2-[5-(2,4-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate is CCOC(=O)C1CCCCN1CC(=O)N1N=C(c2ccc(C)cc2C)CC1c1cccc(F)c1.
What is the InChIKey of ethyl 1-[2-[5-(2,4-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate?
The InChIKey is JYAVXEAHRBLZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN3O3/c1-4-34-27(33)24-10-5-6-13-30(24)17-26(32)31-25(20-8-7-9-21(28)15-20)16-23(29-31)22-12-11-18(2)14-19(22)3/h7-9,11-12,14-15,24-25H,4-6,10,13,16-17H2,1-3H3.
What are the key properties of ethyl 1-[2-[5-(2,4-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate?
ethyl 1-[2-[5-(2,4-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate has a molecular weight of 465.57 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[5-(2,4-dimethylphenyl)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-2-carboxylate is sourced from PubChem (CID 46030549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).