(3S)-1-[3-(4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)phenyl]-3-(4H-pyrazol-3-yl)butan-1-one

C26H27N3O2 — CID 58096023

IUPAC(3S)-1-[3-(4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)phenyl]-3-(4H-pyrazol-3-yl)butan-1-one
SMILESCc1ccc(-c2cc(C(=O)C[C@H](C)C3=NN=CC3)cc(C3=NOC4(CCC4)C3)c2)cc1
InChIInChI=1S/C26H27N3O2/c1-17-4-6-19(7-5-17)20-13-21(24-16-26(31-29-24)9-3-10-26)15-22(14-20)25(30)12-18(2)23-8-11-27-28-23/h4-7,11,13-15,18H,3,8-10,12,16H2,1-2H3/t18-/m0/s1
InChIKeyQZXVLRBJEPTUCP-SFHVURJKSA-N
MW413.52 g/mol
LogP5.75
Rot. Bonds6

About (3S)-1-[3-(4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)phenyl]-3-(4H-pyrazol-3-yl)butan-1-one

(3S)-1-[3-(4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)phenyl]-3-(4H-pyrazol-3-yl)butan-1-one (PubChem CID 58096023) has the molecular formula C26H27N3O2 and a molecular weight of 413.52 g/mol. Its IUPAC name is (3S)-1-[3-(4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)phenyl]-3-(4H-pyrazol-3-yl)butan-1-one.

Molecular Properties

Compound Name(3S)-1-[3-(4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)phenyl]-3-(4H-pyrazol-3-yl)butan-1-one
PubChem CID58096023
Molecular FormulaC26H27N3O2
Molecular Weight413.52 g/mol
Exact Mass413.21
IUPAC Name(3S)-1-[3-(4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)phenyl]-3-(4H-pyrazol-3-yl)butan-1-one
SMILESCc1ccc(-c2cc(C(=O)C[C@H](C)C3=NN=CC3)cc(C3=NOC4(CCC4)C3)c2)cc1
InChIInChI=1S/C26H27N3O2/c1-17-4-6-19(7-5-17)20-13-21(24-16-26(31-29-24)9-3-10-26)15-22(14-20)25(30)12-18(2)23-8-11-27-28-23/h4-7,11,13-15,18H,3,8-10,12,16H2,1-2H3/t18-/m0/s1
InChIKeyQZXVLRBJEPTUCP-SFHVURJKSA-N
XLogP5.75
TPSA63.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(4H-pyrazol-3-yl)butan-1-one
CID 58095940
(3S)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)phenyl]-3-(4H-pyrazol-3-yl)butan-1-one
CID 58096030
1-[3-(2-Fluoro-4-methylphenyl)-5-(1-oxa-2-azaspiro[4.4]non-2-en-3-yl)phenyl]-3-methylbutan-1-one
CID 58096033
1-[3-(2-fluoro-4-methylphenyl)-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]-3-methylbutan-1-one
CID 58096042
1-[3-(2,4-difluorophenyl)-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]-3-methylbutan-1-one
CID 58096091
1-[3-(2-Fluoro-4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)phenyl]-3-methylbutan-1-one
CID 58096096
1-[3-(4-fluorophenyl)-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]-3-methylbutan-1-one
CID 58096132
1-[3-(2-Fluoro-4-methylphenyl)-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)phenyl]-3-methylbutan-1-one
CID 58096198
1-[3-(2-fluoro-4-methylphenyl)-5-[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-2-methylpropan-1-one
CID 118476321
Isonitrosomethyl-p-tolyl ketone
CID 129691059
2-(5-methyl-3-phenyl-4H-1,2-oxazol-5-yl)-1-phenylethanone
CID 14899373
(3S)-1-[3-phenyl-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(4H-pyrazol-3-yl)butan-1-one
CID 58096067

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-(4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)phenyl]-3-(4H-pyrazol-3-yl)butan-1-one?
The IUPAC name of (3S)-1-[3-(4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)phenyl]-3-(4H-pyrazol-3-yl)butan-1-one (CID 58096023) is (3S)-1-[3-(4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)phenyl]-3-(4H-pyrazol-3-yl)butan-1-one.
What is the SMILES notation for (3S)-1-[3-(4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)phenyl]-3-(4H-pyrazol-3-yl)butan-1-one?
The canonical SMILES for (3S)-1-[3-(4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)phenyl]-3-(4H-pyrazol-3-yl)butan-1-one is Cc1ccc(-c2cc(C(=O)C[C@H](C)C3=NN=CC3)cc(C3=NOC4(CCC4)C3)c2)cc1.
What is the InChIKey of (3S)-1-[3-(4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)phenyl]-3-(4H-pyrazol-3-yl)butan-1-one?
The InChIKey is QZXVLRBJEPTUCP-SFHVURJKSA-N. The full InChI is InChI=1S/C26H27N3O2/c1-17-4-6-19(7-5-17)20-13-21(24-16-26(31-29-24)9-3-10-26)15-22(14-20)25(30)12-18(2)23-8-11-27-28-23/h4-7,11,13-15,18H,3,8-10,12,16H2,1-2H3/t18-/m0/s1.
What are the key properties of (3S)-1-[3-(4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)phenyl]-3-(4H-pyrazol-3-yl)butan-1-one?
(3S)-1-[3-(4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)phenyl]-3-(4H-pyrazol-3-yl)butan-1-one has a molecular weight of 413.52 g/mol, XLogP of 5.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3-(4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)phenyl]-3-(4H-pyrazol-3-yl)butan-1-one is sourced from PubChem (CID 58096023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).