ethane;methyl 2-[4-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylate

C24H32F2N4O4 — CID 142352275

IUPACethane;methyl 2-[4-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylate
SMILESCC.CC.COC(=O)c1cnc(N2CCC(C(=O)N3N=CCC3c3cc(F)cc(F)c3)CC2)o1
InChIInChI=1S/C20H20F2N4O4.2C2H6/c1-29-19(28)17-11-23-20(30-17)25-6-3-12(4-7-25)18(27)26-16(2-5-24-26)13-8-14(21)10-15(22)9-13;2*1-2/h5,8-12,16H,2-4,6-7H2,1H3;2*1-2H3
InChIKeyVTQNAWRFRRTSIZ-UHFFFAOYSA-N
MW478.54 g/mol
LogP4.97
Rot. Bonds4

About ethane;methyl 2-[4-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylate

ethane;methyl 2-[4-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylate (PubChem CID 142352275) has the molecular formula C24H32F2N4O4 and a molecular weight of 478.54 g/mol. Its IUPAC name is ethane;methyl 2-[4-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethane;methyl 2-[4-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylate
PubChem CID142352275
Molecular FormulaC24H32F2N4O4
Molecular Weight478.54 g/mol
Exact Mass478.24
IUPAC Nameethane;methyl 2-[4-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylate
SMILESCC.CC.COC(=O)c1cnc(N2CCC(C(=O)N3N=CCC3c3cc(F)cc(F)c3)CC2)o1
InChIInChI=1S/C20H20F2N4O4.2C2H6/c1-29-19(28)17-11-23-20(30-17)25-6-3-12(4-7-25)18(27)26-16(2-5-24-26)13-8-14(21)10-15(22)9-13;2*1-2/h5,8-12,16H,2-4,6-7H2,1H3;2*1-2H3
InChIKeyVTQNAWRFRRTSIZ-UHFFFAOYSA-N
XLogP4.97
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.54
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[6-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidin-4-yl]acetamide
CID 134521391
[1-(2-aminopyrimidin-4-yl)piperidin-4-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 134521628
[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[1-(6-isocyanopyrimidin-4-yl)piperidin-4-yl]methanone
CID 177260559
tert-butyl 7-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octane-4-carboxylate
CID 155277258
6-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyridazine-3-carbonitrile
CID 134522007
[(3R)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[(2S,4S)-2-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]methanone
CID 153366951
2-[4-[(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxamide
CID 154697985
[(4S)-3,3-difluoro-1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 153366895
[3-(5-fluoro-3-pyridinyl)-3,4-dihydropyrazol-2-yl]-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]methanone
CID 146237518
[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3,3-dimethyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]methanone
CID 151531204
[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-spiro[2.5]octan-7-ylmethanone
CID 167545486
[(3R)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-3-azabicyclo[3.1.1]heptan-6-yl]methanone
CID 153366893

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-[4-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylate?
The IUPAC name of ethane;methyl 2-[4-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylate (CID 142352275) is ethane;methyl 2-[4-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylate.
What is the SMILES notation for ethane;methyl 2-[4-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylate?
The canonical SMILES for ethane;methyl 2-[4-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylate is CC.CC.COC(=O)c1cnc(N2CCC(C(=O)N3N=CCC3c3cc(F)cc(F)c3)CC2)o1.
What is the InChIKey of ethane;methyl 2-[4-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylate?
The InChIKey is VTQNAWRFRRTSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4O4.2C2H6/c1-29-19(28)17-11-23-20(30-17)25-6-3-12(4-7-25)18(27)26-16(2-5-24-26)13-8-14(21)10-15(22)9-13;2*1-2/h5,8-12,16H,2-4,6-7H2,1H3;2*1-2H3.
What are the key properties of ethane;methyl 2-[4-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylate?
ethane;methyl 2-[4-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylate has a molecular weight of 478.54 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-[4-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 142352275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).