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

C22H27F2N3O3 — CID 155717704

IUPACtert-butyl 5-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1C(C(=O)N2N=CCC2c2cc(F)cc(F)c2)CCCC12CC2
InChIInChI=1S/C22H27F2N3O3/c1-21(2,3)30-20(29)26-18(5-4-7-22(26)8-9-22)19(28)27-17(6-10-25-27)14-11-15(23)13-16(24)12-14/h10-13,17-18H,4-9H2,1-3H3
InChIKeySMLGFIJKLJDTTM-UHFFFAOYSA-N
MW419.47 g/mol
LogP4.55
Rot. Bonds2

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

tert-butyl 5-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octane-4-carboxylate (PubChem CID 155717704) has the molecular formula C22H27F2N3O3 and a molecular weight of 419.47 g/mol. Its IUPAC name is tert-butyl 5-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octane-4-carboxylate
PubChem CID155717704
Molecular FormulaC22H27F2N3O3
Molecular Weight419.47 g/mol
Exact Mass419.20
IUPAC Nametert-butyl 5-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1C(C(=O)N2N=CCC2c2cc(F)cc(F)c2)CCCC12CC2
InChIInChI=1S/C22H27F2N3O3/c1-21(2,3)30-20(29)26-18(5-4-7-22(26)8-9-22)19(28)27-17(6-10-25-27)14-11-15(23)13-16(24)12-14/h10-13,17-18H,4-9H2,1-3H3
InChIKeySMLGFIJKLJDTTM-UHFFFAOYSA-N
XLogP4.55
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 ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octane-4-carboxylate?
The IUPAC name of tert-butyl 5-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octane-4-carboxylate (CID 155717704) is tert-butyl 5-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octane-4-carboxylate.
What is the SMILES notation for tert-butyl 5-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octane-4-carboxylate?
The canonical SMILES for tert-butyl 5-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octane-4-carboxylate is CC(C)(C)OC(=O)N1C(C(=O)N2N=CCC2c2cc(F)cc(F)c2)CCCC12CC2.
What is the InChIKey of tert-butyl 5-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octane-4-carboxylate?
The InChIKey is SMLGFIJKLJDTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N3O3/c1-21(2,3)30-20(29)26-18(5-4-7-22(26)8-9-22)19(28)27-17(6-10-25-27)14-11-15(23)13-16(24)12-14/h10-13,17-18H,4-9H2,1-3H3.
What are the key properties of tert-butyl 5-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octane-4-carboxylate?
tert-butyl 5-[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 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]-4-azaspiro[2.5]octane-4-carboxylate is sourced from PubChem (CID 155717704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).