[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

C25H29N3O3 — CID 1053483

IUPAC[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
SMILESCOc1ccc(-n2nc(-c3ccco3)cc2C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)cc1
InChIInChI=1S/C25H29N3O3/c1-24(2)13-18-14-25(3,15-24)16-27(18)23(29)21-12-20(22-6-5-11-31-22)26-28(21)17-7-9-19(30-4)10-8-17/h5-12,18H,13-16H2,1-4H3/t18-,25-/m1/s1
InChIKeyFVVSNAXXRQLZCQ-IQGLISFBSA-N
MW419.53 g/mol
LogP5.18
Rot. Bonds4

About [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

[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 (PubChem CID 1053483) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID1053483
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name[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
SMILESCOc1ccc(-n2nc(-c3ccco3)cc2C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)cc1
InChIInChI=1S/C25H29N3O3/c1-24(2)13-18-14-25(3,15-24)16-27(18)23(29)21-12-20(22-6-5-11-31-22)26-28(21)17-7-9-19(30-4)10-8-17/h5-12,18H,13-16H2,1-4H3/t18-,25-/m1/s1
InChIKeyFVVSNAXXRQLZCQ-IQGLISFBSA-N
XLogP5.18
TPSA60.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.53
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [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 with MolForge

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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
[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
[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-(3,4-dimethylphenyl)-1-phenylpyrazol-5-yl]-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 11903407
[3-(furan-2-yl)-1-phenylpyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 18266915
[5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 98123847
furan-2-yl-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 962580
(2-amino-4-methoxyphenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 110451511
[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 42665834
N-[2,3-bis(furan-2-yl)quinoxalin-6-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide
CID 3792955
3-(furan-2-yl)-1-(4-methoxyphenyl)-N-(3-morpholin-4-ylpropyl)pyrazole-5-carboxamide
CID 3293826
3-(furan-2-yl)-1-(3-methoxyphenyl)pyrazole-5-carboxylic acid
CID 82370914

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1ccc(-n2nc(-c3ccco3)cc2C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)cc1.
What is the InChIKey of [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?
The InChIKey is FVVSNAXXRQLZCQ-IQGLISFBSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-24(2)13-18-14-25(3,15-24)16-27(18)23(29)21-12-20(22-6-5-11-31-22)26-28(21)17-7-9-19(30-4)10-8-17/h5-12,18H,13-16H2,1-4H3/t18-,25-/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 419.53 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 1053483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).