1-[3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]pent-4-en-1-one

C16H23N3O — CID 154831146

IUPAC1-[3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]pent-4-en-1-one
SMILESC=CCCC(=O)N1C2CCC1CC(n1cc(C)cn1)C2
InChIInChI=1S/C16H23N3O/c1-3-4-5-16(20)19-13-6-7-14(19)9-15(8-13)18-11-12(2)10-17-18/h3,10-11,13-15H,1,4-9H2,2H3
InChIKeyGVUIDEWTQJBAGM-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.85
Rot. Bonds4

About 1-[3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]pent-4-en-1-one

1-[3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]pent-4-en-1-one (PubChem CID 154831146) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 1-[3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]pent-4-en-1-one.

Molecular Properties

Compound Name1-[3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]pent-4-en-1-one
PubChem CID154831146
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name1-[3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]pent-4-en-1-one
SMILESC=CCCC(=O)N1C2CCC1CC(n1cc(C)cn1)C2
InChIInChI=1S/C16H23N3O/c1-3-4-5-16(20)19-13-6-7-14(19)9-15(8-13)18-11-12(2)10-17-18/h3,10-11,13-15H,1,4-9H2,2H3
InChIKeyGVUIDEWTQJBAGM-UHFFFAOYSA-N
XLogP2.85
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.85
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

(2-ethylsulfanylphenyl)-[3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 154583779
(3-fluoro-4-pyridinyl)-[3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 154883958
(3-fluoro-4-methoxyphenyl)-[3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 154884029
1-[3-(4-bromopyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-cyclopentylsulfanylethanone
CID 139027111
(2,4-dimethoxyphenyl)-[3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 154884017
1-(3-pyridin-2-yloxy-8-azabicyclo[3.2.1]octan-8-yl)pent-4-en-1-one
CID 121195266
methyl 1-amino-3-(4-methylpyrazol-1-yl)cyclopentane-1-carboxylate
CID 79651037
1-(3-fluorocyclopentyl)-4-methylpyrazole
CID 84731747
1-cyclobutyl-4-methylpyrazole
CID 59225391
ethyl 2,6-dimethyl-4-[4-(4-methylpyrazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate
CID 155147916
1-cyclobutyl-4-methylpyrazole;ethane;methanol
CID 162747933
[3-(4-chloropyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-methylthiophen-2-yl)methanone
CID 139028758

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]pent-4-en-1-one?
The IUPAC name of 1-[3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]pent-4-en-1-one (CID 154831146) is 1-[3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]pent-4-en-1-one.
What is the SMILES notation for 1-[3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]pent-4-en-1-one?
The canonical SMILES for 1-[3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]pent-4-en-1-one is C=CCCC(=O)N1C2CCC1CC(n1cc(C)cn1)C2.
What is the InChIKey of 1-[3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]pent-4-en-1-one?
The InChIKey is GVUIDEWTQJBAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-3-4-5-16(20)19-13-6-7-14(19)9-15(8-13)18-11-12(2)10-17-18/h3,10-11,13-15H,1,4-9H2,2H3.
What are the key properties of 1-[3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]pent-4-en-1-one?
1-[3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]pent-4-en-1-one has a molecular weight of 273.38 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]pent-4-en-1-one is sourced from PubChem (CID 154831146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).