tert-butyl 7-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octane-4-carboxylate

C22H27F2N3O3 — CID 155277258

IUPACtert-butyl 7-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)N2N=CCC2c2cc(F)cc(F)c2)CC12CC2
InChIInChI=1S/C22H27F2N3O3/c1-21(2,3)30-20(29)26-9-5-14(13-22(26)6-7-22)19(28)27-18(4-8-25-27)15-10-16(23)12-17(24)11-15/h8,10-12,14,18H,4-7,9,13H2,1-3H3
InChIKeyXKSBERKRMOXPNL-UHFFFAOYSA-N
MW419.47 g/mol
LogP4.40
Rot. Bonds2

About tert-butyl 7-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octane-4-carboxylate

tert-butyl 7-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octane-4-carboxylate (PubChem CID 155277258) has the molecular formula C22H27F2N3O3 and a molecular weight of 419.47 g/mol. Its IUPAC name is tert-butyl 7-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octane-4-carboxylate
PubChem CID155277258
Molecular FormulaC22H27F2N3O3
Molecular Weight419.47 g/mol
Exact Mass419.20
IUPAC Nametert-butyl 7-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)N2N=CCC2c2cc(F)cc(F)c2)CC12CC2
InChIInChI=1S/C22H27F2N3O3/c1-21(2,3)30-20(29)26-9-5-14(13-22(26)6-7-22)19(28)27-18(4-8-25-27)15-10-16(23)12-17(24)11-15/h8,10-12,14,18H,4-7,9,13H2,1-3H3
InChIKeyXKSBERKRMOXPNL-UHFFFAOYSA-N
XLogP4.40
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3S,4R)-4-[(3R)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-3-fluoropiperidine-1-carboxylate
CID 150109216
[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-spiro[2.5]octan-7-ylmethanone
CID 167545486
6-[7-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octan-4-yl]pyrimidine-4-carbonitrile
CID 155273143
ethane;methyl 2-[4-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-1,3-oxazole-5-carboxylate
CID 142352275
4-[(2-methylpropan-2-yl)oxycarbonyl]-4-azaspiro[2.5]octane-7-carboxylate
CID 170992407
6-[(7R)-7-[(3R)-3-(5-fluoro-3-pyridinyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octan-4-yl]pyrimidine-4-carbonitrile
CID 155277257
N-[6-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidin-4-yl]acetamide
CID 134521391
[(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
[1-(2-aminopyrimidin-4-yl)piperidin-4-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 134521628
6-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyridazine-3-carbonitrile
CID 134522007
[(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-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[1-(6-isocyanopyrimidin-4-yl)piperidin-4-yl]methanone
CID 177260559

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octane-4-carboxylate?
The IUPAC name of tert-butyl 7-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octane-4-carboxylate (CID 155277258) is tert-butyl 7-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octane-4-carboxylate.
What is the SMILES notation for tert-butyl 7-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octane-4-carboxylate?
The canonical SMILES for tert-butyl 7-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octane-4-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)N2N=CCC2c2cc(F)cc(F)c2)CC12CC2.
What is the InChIKey of tert-butyl 7-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octane-4-carboxylate?
The InChIKey is XKSBERKRMOXPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N3O3/c1-21(2,3)30-20(29)26-9-5-14(13-22(26)6-7-22)19(28)27-18(4-8-25-27)15-10-16(23)12-17(24)11-15/h8,10-12,14,18H,4-7,9,13H2,1-3H3.
What are the key properties of tert-butyl 7-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octane-4-carboxylate?
tert-butyl 7-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octane-4-carboxylate has a molecular weight of 419.47 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octane-4-carboxylate is sourced from PubChem (CID 155277258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).