[3-(3,4-dimethylphenyl)-1-phenylpyrazol-5-yl]-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone

C28H33N3O — CID 11903407

IUPAC[3-(3,4-dimethylphenyl)-1-phenylpyrazol-5-yl]-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
SMILESCc1ccc(-c2cc(C(=O)N3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)n(-c3ccccc3)n2)cc1C
InChIInChI=1S/C28H33N3O/c1-19-11-12-21(13-20(19)2)24-14-25(31(29-24)22-9-7-6-8-10-22)26(32)30-18-28(5)16-23(30)15-27(3,4)17-28/h6-14,23H,15-18H2,1-5H3/t23-,28-/m0/s1
InChIKeyULXWSJBXMAIPJR-FIPFOOKPSA-N
MW427.59 g/mol
LogP6.20
Rot. Bonds3

About [3-(3,4-dimethylphenyl)-1-phenylpyrazol-5-yl]-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone

[3-(3,4-dimethylphenyl)-1-phenylpyrazol-5-yl]-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (PubChem CID 11903407) has the molecular formula C28H33N3O and a molecular weight of 427.59 g/mol. Its IUPAC name is [3-(3,4-dimethylphenyl)-1-phenylpyrazol-5-yl]-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone.

Molecular Properties

Compound Name[3-(3,4-dimethylphenyl)-1-phenylpyrazol-5-yl]-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
PubChem CID11903407
Molecular FormulaC28H33N3O
Molecular Weight427.59 g/mol
Exact Mass427.26
IUPAC Name[3-(3,4-dimethylphenyl)-1-phenylpyrazol-5-yl]-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
SMILESCc1ccc(-c2cc(C(=O)N3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)n(-c3ccccc3)n2)cc1C
InChIInChI=1S/C28H33N3O/c1-19-11-12-21(13-20(19)2)24-14-25(31(29-24)22-9-7-6-8-10-22)26(32)30-18-28(5)16-23(30)15-27(3,4)17-28/h6-14,23H,15-18H2,1-5H3/t23-,28-/m0/s1
InChIKeyULXWSJBXMAIPJR-FIPFOOKPSA-N
XLogP6.20
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.59
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(4-methoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 3919713
[1-(2-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 3907995
[3-(furan-2-yl)-1-(4-methoxyphenyl)pyrazol-5-yl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 1053483
[4-(3-methyl-5-phenylpyrazol-1-yl)phenyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 4711370
[1-(3-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 42692766
[3-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 3948217
3-(3,4-dimethylphenyl)-1-phenyl-N-propylpyrazole-5-carboxamide
CID 42754882
N-butyl-3-(3,4-dimethylphenyl)-1-phenylpyrazole-5-carboxamide
CID 4005043
(4-methyl-2-phenyl-1,3-thiazol-5-yl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 11428193
(4-methyl-2-phenyl-1,3-thiazol-5-yl)-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 51669774
3-(3,4-dimethylphenyl)-N-pentyl-1-phenylpyrazole-5-carboxamide
CID 4274555
1,3,3-trimethyl-N,N-diphenyl-6-azabicyclo[3.2.1]octane-6-carboxamide
CID 5130823

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethylphenyl)-1-phenylpyrazol-5-yl]-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The IUPAC name of [3-(3,4-dimethylphenyl)-1-phenylpyrazol-5-yl]-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (CID 11903407) is [3-(3,4-dimethylphenyl)-1-phenylpyrazol-5-yl]-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone.
What is the SMILES notation for [3-(3,4-dimethylphenyl)-1-phenylpyrazol-5-yl]-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The canonical SMILES for [3-(3,4-dimethylphenyl)-1-phenylpyrazol-5-yl]-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone is Cc1ccc(-c2cc(C(=O)N3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)n(-c3ccccc3)n2)cc1C.
What is the InChIKey of [3-(3,4-dimethylphenyl)-1-phenylpyrazol-5-yl]-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The InChIKey is ULXWSJBXMAIPJR-FIPFOOKPSA-N. The full InChI is InChI=1S/C28H33N3O/c1-19-11-12-21(13-20(19)2)24-14-25(31(29-24)22-9-7-6-8-10-22)26(32)30-18-28(5)16-23(30)15-27(3,4)17-28/h6-14,23H,15-18H2,1-5H3/t23-,28-/m0/s1.
What are the key properties of [3-(3,4-dimethylphenyl)-1-phenylpyrazol-5-yl]-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
[3-(3,4-dimethylphenyl)-1-phenylpyrazol-5-yl]-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone has a molecular weight of 427.59 g/mol, XLogP of 6.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dimethylphenyl)-1-phenylpyrazol-5-yl]-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone is sourced from PubChem (CID 11903407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).