[3-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone

C28H32FN3O3 — CID 3948217

IUPAC[3-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
SMILESCOc1ccc(-c2cc(C(=O)N3CC4(C)CC3CC(C)(C)C4)n(-c3ccc(F)cc3)n2)c(OC)c1
InChIInChI=1S/C28H32FN3O3/c1-27(2)14-20-15-28(3,16-27)17-31(20)26(33)24-13-23(22-11-10-21(34-4)12-25(22)35-5)30-32(24)19-8-6-18(29)7-9-19/h6-13,20H,14-17H2,1-5H3
InChIKeyVKWMRXZYTNUMSB-UHFFFAOYSA-N
MW477.58 g/mol
LogP5.74
Rot. Bonds5

About [3-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone

[3-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone (PubChem CID 3948217) has the molecular formula C28H32FN3O3 and a molecular weight of 477.58 g/mol. Its IUPAC name is [3-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone.

Molecular Properties

Compound Name[3-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
PubChem CID3948217
Molecular FormulaC28H32FN3O3
Molecular Weight477.58 g/mol
Exact Mass477.24
IUPAC Name[3-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
SMILESCOc1ccc(-c2cc(C(=O)N3CC4(C)CC3CC(C)(C)C4)n(-c3ccc(F)cc3)n2)c(OC)c1
InChIInChI=1S/C28H32FN3O3/c1-27(2)14-20-15-28(3,16-27)17-31(20)26(33)24-13-23(22-11-10-21(34-4)12-25(22)35-5)30-32(24)19-8-6-18(29)7-9-19/h6-13,20H,14-17H2,1-5H3
InChIKeyVKWMRXZYTNUMSB-UHFFFAOYSA-N
XLogP5.74
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.58
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[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
[3-(4-methoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 3919713
[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
[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-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)-N-pentylpyrazole-5-carboxamide
CID 4679519
[3-(2,4-dimethoxyphenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 3612968
(2-amino-4-methoxyphenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 110451511
(2-methoxyphenyl)-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 751628
[3-(2,5-dimethoxyphenyl)-5-(tetrazol-1-yl)phenyl]-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 26343432
[3-(2,5-dimethoxyphenyl)-5-(tetrazol-1-yl)phenyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 26343434
2,4-dimethoxy-N-methyl-N-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]benzamide
CID 11339903
(3,4-dimethoxyphenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 2928969

Frequently Asked Questions

What is the IUPAC name of [3-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The IUPAC name of [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) is [3-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone.
What is the SMILES notation for [3-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The canonical SMILES for [3-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone is COc1ccc(-c2cc(C(=O)N3CC4(C)CC3CC(C)(C)C4)n(-c3ccc(F)cc3)n2)c(OC)c1.
What is the InChIKey of [3-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The InChIKey is VKWMRXZYTNUMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O3/c1-27(2)14-20-15-28(3,16-27)17-31(20)26(33)24-13-23(22-11-10-21(34-4)12-25(22)35-5)30-32(24)19-8-6-18(29)7-9-19/h6-13,20H,14-17H2,1-5H3.
What are the key properties of [3-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
[3-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone has a molecular weight of 477.58 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone is sourced from PubChem (CID 3948217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).