8-azabicyclo[3.2.1]oct-2-en-8-yl-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone

C18H18FN3O — CID 90627152

IUPAC8-azabicyclo[3.2.1]oct-2-en-8-yl-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone
SMILESCn1nc(-c2ccc(F)cc2)cc1C(=O)N1C2C=CCC1CC2
InChIInChI=1S/C18H18FN3O/c1-21-17(11-16(20-21)12-5-7-13(19)8-6-12)18(23)22-14-3-2-4-15(22)10-9-14/h2-3,5-8,11,14-15H,4,9-10H2,1H3
InChIKeyYTODCUUDROQXJB-UHFFFAOYSA-N
MW311.36 g/mol
LogP3.16
Rot. Bonds2

About 8-azabicyclo[3.2.1]oct-2-en-8-yl-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone

8-azabicyclo[3.2.1]oct-2-en-8-yl-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone (PubChem CID 90627152) has the molecular formula C18H18FN3O and a molecular weight of 311.36 g/mol. Its IUPAC name is 8-azabicyclo[3.2.1]oct-2-en-8-yl-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone.

Molecular Properties

Compound Name8-azabicyclo[3.2.1]oct-2-en-8-yl-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone
PubChem CID90627152
Molecular FormulaC18H18FN3O
Molecular Weight311.36 g/mol
Exact Mass311.14
IUPAC Name8-azabicyclo[3.2.1]oct-2-en-8-yl-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone
SMILESCn1nc(-c2ccc(F)cc2)cc1C(=O)N1C2C=CCC1CC2
InChIInChI=1S/C18H18FN3O/c1-21-17(11-16(20-21)12-5-7-13(19)8-6-12)18(23)22-14-3-2-4-15(22)10-9-14/h2-3,5-8,11,14-15H,4,9-10H2,1H3
InChIKeyYTODCUUDROQXJB-UHFFFAOYSA-N
XLogP3.16
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

8-azabicyclo[3.2.1]oct-2-en-8-yl-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 121183433
(2,6-dimethylmorpholin-4-yl)-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone
CID 42758584
3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl chloride
CID 83381357
[(3S)-3-(4-fluorophenyl)azepan-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone
CID 99979716
ethyl 3-(4-fluorophenyl)-1-methylpyrazole-5-carboxylate
CID 26597179
[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-(4-thiophen-2-ylpiperidin-1-yl)methanone
CID 71787059
2-chloro-1-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]ethanone
CID 134085993
[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-[4-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]methanone
CID 72717340
[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-(3-phenylazepan-1-yl)methanone
CID 86263894
[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-(4-pyrimidin-4-yloxypiperidin-1-yl)methanone
CID 121162007
[4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone
CID 121160924
[3-(benzenesulfonyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone
CID 90584942

Frequently Asked Questions

What is the IUPAC name of 8-azabicyclo[3.2.1]oct-2-en-8-yl-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone?
The IUPAC name of 8-azabicyclo[3.2.1]oct-2-en-8-yl-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone (CID 90627152) is 8-azabicyclo[3.2.1]oct-2-en-8-yl-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone.
What is the SMILES notation for 8-azabicyclo[3.2.1]oct-2-en-8-yl-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone?
The canonical SMILES for 8-azabicyclo[3.2.1]oct-2-en-8-yl-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone is Cn1nc(-c2ccc(F)cc2)cc1C(=O)N1C2C=CCC1CC2.
What is the InChIKey of 8-azabicyclo[3.2.1]oct-2-en-8-yl-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone?
The InChIKey is YTODCUUDROQXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O/c1-21-17(11-16(20-21)12-5-7-13(19)8-6-12)18(23)22-14-3-2-4-15(22)10-9-14/h2-3,5-8,11,14-15H,4,9-10H2,1H3.
What are the key properties of 8-azabicyclo[3.2.1]oct-2-en-8-yl-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone?
8-azabicyclo[3.2.1]oct-2-en-8-yl-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone has a molecular weight of 311.36 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-azabicyclo[3.2.1]oct-2-en-8-yl-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone is sourced from PubChem (CID 90627152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).